data recommended for inclusion in Acta Cryst. F articles

If publBio is used to prepare articles this will help you to include these recommended data.

Research communications reporting the crystallization of a biological macromolecule

Include Tables 1, 2 and 3.

Research communications reporting the structure of a biological macromolecule

Include tables 1, 2, 3 and 4.

Table 1
Macromolecule production information

In the primers, indicate any restriction sites, cleavage sites or introduction of additional residues, e.g. His6-tag, as well as modifications, e.g. Se-Met instead of Met.

Source organism
DNA source
Forward primer
Reverse primer
Cloning vector
Expression vector
Expression host
Complete amino acid sequence of the construct produced

Table 2

Plate type
Temperature (K)
Protein concentration
Buffer composition of protein solution
Composition of reservoir solution
Volume and ratio of drop
Volume of reservoir

Table 3
Data collection and processing

With values in parentheses for the highest resolution shell.

Diffraction source
Wavelength (Å)
Temperature (K)
Crystal-detector distance (mm)
Rotation range per image (°)
Total rotation range (°)
Exposure time per image (s)
Space group
a, b, c (Å)
α, β, γ (°)
Mosaicity (°)
Resolution range (Å)
Total No. of reflections
No. of unique reflections
Completeness (%)#
Overall B factor from Wilson plot (Å2
# If completeness <93% or completeness in outer shell <70%, please provide an explanation [as a footnote here].
†If mean I/σ(I) in outer shell is <2.0, please provide an explanation [as a footnote here] and provide resolution at which it falls below 2.0.

‡Only the redundancy-independent merging R factor Rr.i.m. or Rmeas should be reported. If these values are not available, they may be estimated by multiplying the conventional Rmerge value by the factor [N/(N - 1)]1/2, where N is the data multiplicity [in such cases, provide a footnote here].

§ State here if there are any anomalies in the Wilson plot, such as spikes arising from ice rings, etc.

Table 4
Structure refinement

With values in parentheses for the highest resolution shell.

Resolution range (Å)
Completeness (%)
σ cutoff
No. of reflections, working set
No. of reflections, test set
Final Rcryst
Final Rfree
Cruickshank DPI
No. of non-H atoms
R.m.s. deviations
Bonds (Å)
Angles (°)
Average B factors (Å2)
Ramachandran plot
Favoured regions (%)
Additionally allowed (%)
Outliers (%)

Research communications reporting the crystallization of a biological macromolecule

These will typically contain no information about phase determination. However, if a statement is made which requires the determination of phases, the relevant statistics, such as the number of heavy-atom sites, phasing power, estimated phase error etc., in the case of experimental phasing, and some combination of initial rigid-body Rwork and Rfree, the correlation coefficient, or Z score, in the case of phasing by molecular replacement, need to be provided.

NMR data

Guidelines for publication of NMR data are available from /nmr/.

Small-angle scattering data

Guidelines for articles reporting structural modelling of small-angle scattering may be found at /sas/. For articles that present experimental SAS data, the deposition of an ASCII file representing the background-corrected scattering profile(s) with errors is required.

Validation reports

Authors of structural articles are required to provide a validation report on submission. Authors are encouraged to presubmit their data to the wwPDB and obtain a validation report for their structure. Further information about validation reports can be found in the online submission instructions at http://

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