Harvesting (CCP4: General)

NAME

The following is an adaptation of Martyn Winn's article in the CCP4 Newsletter Implementation of Data Harvesting in the CCP4 Suite.

Introduction

The Data Harvesting paradigm pioneered by Kim Henrick at the European Bioinformatics Institute (EBI) has been under development for a couple of years, and will soon be in operation in users' labs. Background information can be found on the EBI-MSD web, and in two earlier Newsletter articles which give an overview, and a report on the September 1998 Joint CCP4/EBI Software Developers and Data Harvesting Workshop. Briefly, Data Harvesting means that software used in structure solution outputs to a deposition file details of the method used and results obtained, for example heavy atom sites used in phasing. By the time the user is ready to deposit the model coordinates, there should be a collection of files holding details of how the model was obtained. These files can be sent directly to the deposition centre, thereby by-passing much of the manual processing needed by AutoDep.

Definition and application of datasets

Data harvesting uses the concept of "datasets". A particular dataset is identified by a Project Name / Dataset Name pair. The Project Name specifies the structure solution project, and is equivalent to what will become a PDB ID code (or in mmCIF terms the _entry.id ). The Dataset Name identifies the particular dataset within the project (either X-ray diffraction structure factors or NMR experimentally determined data) that is being used ( _diffrn.id in mmCIF). Thus, a particular structure solution may involve several datasets with the same Project Name but distinguished by different Dataset Names (e.g. for native and heavy atom derivatives, or for different wavelengths in a MAD experiment). Alternatively, one may have several datasets for an apoprotein and its complexes, and these would be distinguished by different Project Names since they correspond to different structure solutions.

Every harvest deposition file should have associated in-house tags that identify the "Project Name" and "Dataset Name". For each program that writes out a deposition file, it is possible to specify the Project and Dataset names using the program keywords PNAME and DNAME. In principle, however, the Project and Dataset names should be considered attributes of the dataset being used, and be specified once only for that dataset. The Project and Dataset names would then be inherited from the dataset by each program in turn.

This has been implemented in CCP4 by adding information on Project and Dataset names to the header of the MTZ file. In a merged MTZ file, datasets are held as one or more data columns. In addition to the label and type attributes, each column now has an extra attribute specifying to which dataset it belongs. A list of all datasets included in the file, with the corresponding Project and Dataset names, is held separately in the MTZ header. Since CCP4 release 4.1, the list of datasets also holds additional information about the datasets, namely dataset-specific cell dimensions and radiation wavelength.

The code changes necessary to manipulate this information were included in CCP4 release 3.5. Ideally, dataset information should be added to the MTZ file at the beginning, e.g. in MOSFLM, but this information can be added at any time, most conveniently with the program CAD. Once the information is in the MTZ file, it can be checked by running mtzdmp which shows all the MTZ header information (go on, try it!), including the list of datasets:

 
 * Number of Datasets =   4
 
 * Dataset ID, project name, dataset name, cell dimensions, wavelength:
 
        1 RNASE
          NATIVE
             64.8970   78.3230   38.7920   90.0000   90.0000   90.0000
             1.54200
        2 RNASE
          DERIV_HG
             64.9000   78.3200   38.7900   90.0000   90.0000   90.0000
             1.54200
        3 RNASE
          DERIV_PT
             64.8500   78.5600   39.5100   90.0000   90.0000   90.0000
             1.54200
        4 RNASE
          DERIV_I
             65.0000   78.6600   38.8100   90.0000   90.0000   90.0000
             1.54200
 

 
 * Column Labels :
 
 H K L FNAT SIGFNAT FHG2 SDFHG2 FHG2DEL SDFHG2DEL FPTNCD25 SIGFPTNCD25
 DELFPTNCD25 SIGDELFPTNCD25 FIOD25 SIGFIOD25 DELFIOD25 SIGDELFIOD25 FreeR_flag
 
 * Column Types :
 
 H H H F Q F Q D Q F Q D Q F Q D Q I
 
 * Associated datasets :
 
    1   1   1   1   1   2   2   2   2   3   3   3   3   4   4   4   4   1
 

In CCP4, columns to be used are selected from the MTZ file by the LABIN keyword; for example, the command

LABIN FP=FIOD25 SIGFP=SIGFIOD25

Unmerged or multi-record MTZ files are treated slightly differently. In this case, a particular column may correspond to several datasets, distinguished by different batch numbers. Datasets are therefore attached to batches rather than columns, and a pointer to the relevant dataset is held in the batch header.

As an aside, classifying MTZ columns according to dataset has other uses. Previously, it was assumed that columns existed as independent entities, but this is clearly not the case, for example F(+) and F(-) columns, or F and sigmaF columns. Some programs now use dataset information to check for certain dependencies, for example the program REINDEX may need to swap F(+) and F(-) columns and therefore needs to identify which F(+) column goes with which F(-) column.

Assigning datasets

Harvesting from CCP4 programs

From CCP4 release 4.0, dataset information will be used to write out deposition files. The CCP4 programs affected are SCALA, TRUNCATE, MLPHARE, REFMAC and RESTRAIN. Provided a Project Name and a Dataset Name are specified (either explicitly or from the MTZ file) and provided the NOHARVEST keyword is not given, these programs will automatically produce a deposition file. This file will be written to

$HARVESTHOME/DepositFiles/<projectname>/ <datasetname>.<programname>

The environment variable $HARVESTHOME defaults to the user's home directory, but could be changed, for example, to a group project directory.

At the end of a project, the entire contents of the directory $HARVESTHOME/DepositFiles/<projectname> can be sent to the deposition centre for processing. Note that, because of the file-naming scheme, only the last run of a particular program with a particular dataset will be preserved, and it is the user's responsibility to ensure that this is the authoratative version. The USECWD keyword can be used to send deposit files from speculative runs to the local directory rather than the official project directory. This keyword can also be used when the program is being run on a machine without access to the directory $HARVESTHOME, in which case the user must transfer the deposition file afterwards.

In summary, the extra keywords associated with harvesting that will be included in most programs are:

PNAME

Project Name. In most cases, this will be inherited from the MTZ file.

DNAME

Dataset Name. In most cases, this will be inherited from the MTZ file.

PRIVATE

Set the directory permissions to '700', i.e. read/write/execute for the user only (otherwise '755').

USECWD

Write the deposit file to the current directory, rather than a subdirectory of $HARVESTHOME

RSIZE

Maximum width of a row in the deposit file (default 80).

NOHARVEST

Do not write out a deposit file; default is to do so provided Project and Dataset names are available.

Deposition files

Deposition files are written in mmCIF format. The possible contents of an mmCIF file are described in a continually-evolving dictionary of allowed data items. Harvesting requires additional data items to those in the current standard dictionary, and an extended dictionary is distributed by CCP4 as $CLIBD/cif_mm.dic

Example of deposition files

The distributed TOXD example dataset contains 4 datasets, all assigned to the Project Name "TOXD", and having the Dataset Names "NATIVE", "DERIV_AU", "DERIV_MM" and "DERIV_I" (see above). Running mlphare to phase the native dataset produces a file $HARVESTHOME/DepositFiles/TOXD/NATIVE.mlphare. This file starts with information on when and how the file was created:

data_TOXD[NATIVE]
_entry.id TOXD
_diffrn.id NATIVE
_audit.creation_date 1999-07-08T11:19:51+01:00
_software.classification phasing
_software.contact_author 'Z.Otwinowski or E.Dodson'
_software.contact_author_email 'ccp4@dl.ac.uk, ccp4@yorvic.york.ac.uk'
_software.description
'maximum likelihood heavy atom refinement & phase calculation'
_software.name mlphare
_software.version CCP4_3.5

loop_
_phasing_MIR_shell.d_res_high
_phasing_MIR_shell.d_res_low
_phasing_MIR_shell.reflns
_phasing_MIR_shell.fom
_phasing_MIR_shell.reflns_centric
_phasing_MIR_shell.fom_centric
_phasing_MIR_shell.reflns_acentric
_phasing_MIR_shell.fom_acentric
 9.56 15.00      61   0.484      41   0.553      20   0.343
 7.01  9.56      80   0.315      36   0.423      44   0.227
 5.54  7.01     120   0.351      45   0.502      75   0.261
 4.58  5.54     186   0.338      61   0.506     125   0.256
 3.90  4.58     255   0.327      68   0.484     187   0.270
 3.40  3.90     345   0.276      86   0.417     259   0.230
 3.01  3.40     430   0.271      90   0.446     340   0.225
 2.70  3.01     536   0.287     108   0.454     428   0.245

Implementation in CCP4I

Details on the implementation of data harvesting in CCP4I (mainly for programmers only) can be found elsewhere.