data for structural and crystallization communications

This page gives a list of recommended items for inclusion in structural and crystallization communications in Acta Crystallographica Section F.

Items that are given in a magenta typeface are mandatory.

The items will be published in tables that provide information on the sample and its treatment (including crystallization); data collection and structure solution; and structure refinement details.

An online tool is available for preparing these tables from an mmCIF.

Click here for more details on these individual items and information on supplying the recommended information in mmCIF format.

If your structure has been solved using NMR, click here for a separate set of recommendations.

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1. Sample information

1.1. Macromolecule and source information
Structure name
Component molecules
Additional molecular identifiers
Biological functional unit (BFU) or macromolecular assembly, numbers and types of chains
Mass of BFU (Da)
Macromolecule sequence and chemical configuration
Sequence database reference code
Polymers (one-letter code sequence) or Polymer sequence as list of residues
Ligand, cofactor, ions, solvent
Mutations
Post-translational modifications
Formula weight of entity (Da)
Source organism
Scientific name
Strain
Details
Source gene
Scientific name
Strain
Details
1.2 Macromolecule production
For each macromolecular entity
PCR protocol
Cloning protocol
Expression protocol
Purification protocol
Additional details
1.3. Crystallization
Crystallization method
Temperature (K)
Additional details
Apparatus
Atmosphere
Pressure (kPa)
Crystal growth time
Seeding
Volumes and pHs of crystallization solutions
Compositions of crystallization solutions
Cryo treatments
Final cryoprotection solution
Soaking
Cooling
Annealing
1.4. Crystal data
Space group, crystal system
Unit-cell parameters (Å, °) (s.u. optional)
Crystal dimensions or radius (mm)
Colour of crystal
Crystal habit or shape
No. of molecules in unit cell (Z)
Matthews coefficient VM (Å3 Da-1)
Solvent content (%)

2. Data collection and structure solution statistics

2.1. Data collection, refinement data set
Data set identifier
Crystal sample conditions
Diffraction protocol
Sampling protocol
Source of diffracting beam
Focusing and collimation
Monochromator
X-ray beam size
Wavelength (Å)
Detector type
Temperature (K)
Total measuring time (s)
No. of images
Data-processing software
Resolution range and resolution range outer shell (Å)
No. of unique reflections (overall and outer shell)
No. of observed reflections
Criterion for observed reflections
Completeness (%) (overall and outer shell)
Redundancy (overall and outer shell)
< I/σ(I) > (overall and outer shell)
Rmerge (overall and outer shell)
Rr.i.m. Rp.i.m. d-spacing (Å) at which < I/σ(I) > = 2 (if this does not occur, leave blank) dopt
2.2 Phasing
Phasing method
2.2.1. MAD/SAD data and structure solution statistics
MAD/SAD phasing method used
Insertion of MAD/SAD scatterers
Method of locating scatterers
No. of MAD/SAD sets used in phasing
Phasing resolution range (Å)
Phasing power all data; centric, acentric
Figure of merit overall
MAD/SAD solution software
For each phasing set
Radiation source
Radiation wavelength
Temperature (K)
Resolution range in the phasing data set (Å)
f' used in phasing
f'' used in phasing
Phasing power by set; centric, acentric
No. of sites
For each of the sites, the following: site no., atom symbol, occupancy, x, y, z and Biso
2.2.2. MIR/MIRAS/SIR/SIRAS data and structure solution statistics
For the MIR application as a whole:
No. of derivatives
Description of the phasing strategy
Resolution range of phasing (Å)
Phasing power all data; acentric, centric
Figure of merit all data
MIR solution software
For each phasing data set (if the native data set used for phasing is not the set used for refinement, it should be described as the first phasing set; additional data sets will correspond to each of the derivatives):
Radiation source
Radiation wavelength
Temperature (K)
Resolution range of phasing data set (Å)
Then, for each derivative:
Derivative
Derivative preparation
Heavy-atom location method
Number of sites
Figure of merit
For each of the sites, the following: site no., atom symbol, occupancy, x, y, z and Biso
2.2.3. Molecular replacement data and structure solution statistics
PDB code for search model
or Identification of search model
If phasing data set is not the data set used for refinement:
Radiation source
Radiation wavelength (Å)
Temperature (K)
Resolution range (Å)
Molecular replacement phasing details
Alterations to the search model
MR solution software

3. Model generation and refinement

Structure refinement software

Refinement on |F|, I, or F2

σ cutoff in data

Resolution range and resolution range outer shell (Å)

No. of reflections used in refinement

No. of reflections above σ cutoff in final cycle

Final overall R factor

Atomic displacement model (iso, aniso, mixed)

Overall average B factor excluding solvent (Å2)

No. of macromolecule atoms refined

No. of ligand atoms

No. of solvent atoms

Total No. of atoms

No. of refined parameters

Non-crystallographic symmetry restraints

Bulk solvent model

4. Model validation

Final Rwork

No. of reflections in test set for Rfree

Final Rfree

Cruickshank DPI

R.m.s. deviations from target values for bond distances, bond angles and       isotropic B factors (overall, main chain and side chain)

Ramachandran plot analysis    most favoured regions (%)    additionally allowed regions (%)    generously allowed regions (%)    disallowed regions (%)

Omitted residues