Here we provide details of data recommended for inclusion in Crystallization Papers published in Acta Crystallographica Section D.
| Item | Details |
| Macromolecule and its biological source | |
| Macromolecule | Systematic name Trivial name PDB code/NDB code (if available) EC number (if appropriate) |
| Source of naturally occurring macromolecule | Common name Genus Species Details including tissue, cell or organelle where appropriate |
| Expression system for recombinant macromolecule | Common name of gene source organism Genus of gene source Species of gene source Strain of gene source (also include tissue, cell or organelle, and mutation if appropriate) Common name of expression host Species of expression host Name of vector used e.g. plasmid name |
| Molecular weight (Da) | Total molecular weight Total number of chains (subunits) per molecule Molecular weight of each chain Number of copies of each type of chain per molecule |
| Crystallization conditions | |
| Screen used to determine crystallization conditions | |
| Details of how crystallization conditions were optimized | |
| Crystallization method | Growth method e.g. hanging-drop vapour diffusion Special details of growth procedure (if applicable) |
| Apparatus | |
| Atmosphere (gas surrounding experiment if not air) | |
| pH | |
| Temperature (K) | |
| Pressure (Pa) | |
| Crystal growth time | |
| Seeding | |
| Composition of crystallization solutions | Names of additives Volume of macromolecule and volume of additives (including units) Reservoir and drop concentrations (including units) (for hanging-drop vapour diffusion) Initial and final concentrations (including units) (for other methods) Details of any special conditions |
| Crystal dimensions (mm) | Maximum dimension Medial dimension Minimum dimension Radius of spherical or cylindrical crystal |
| Crystal habit | |
| Data collection | |
| Cell measurement temperature (K) | |
| Crystal lifetime (s) | |
| Diffraction source | Source of radiation Source type Source power Source target |
| Detector | Detector Detector type |
| Environmental conditions | Temperature Pressure Environment Crystal support Crystal treatment |
| Cryoconditions (if applicable) | Temperature Cryoprotectant Atmosphere Cryostat |
| Data-processing software | Software name Software version Software date Software type Software contact author Software contact author email Software location Software classification Software citation id Software language Software compiler name Software compiler version Software hardware Software operating system Software operating system version Software dependencies Software modifications Software description |
| Diffraction data | |
| Crystal system | |
| Space group | |
| Unit-cell lengths (Å) | a b c |
| Unit-cell angles (°) | alpha beta gamma |
| Matthews coefficient (Å3 Da-1) | |
| Percentage solvent | |
| Unit-cell volume (Å3) | |
| Number of molecules per unit cell | |
| Number of molecules in the asymmetric unit | |
| Total number of unique reflections collected | |
| Number of observed reflections | |
| Criterion for observed reflections | |
| Wavelength used (Å) | |
| Resolution range (can include shells) (Å) | Highest resolution Lowest resolution |
| Completeness (observed) (%) | Observed High-resolution shell |
| Rmerge | |
| Rmerge for high-resolution shell | |
| <I/sigmaI> |