This page gives a list of recommended items for
inclusion in structural and crystallization communications in Acta
Crystallographica Section F.
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.
1.1. Macromolecule and source information |
Structure name
![[info]](http://www.iucr.org/iucr-top/logos/info.gif) |
|
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
|
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Temperature (K)
|
|
Additional details
|
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Apparatus
|
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Atmosphere
|
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Pressure (kPa)
|
|
Crystal growth time
|
|
Seeding
|
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Volumes and pHs of crystallization solutions
|
|
Compositions of crystallization solutions
|
| Cryo treatments |
|
Final cryoprotection solution
|
|
Soaking
|
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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 (%) |
2.1. 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 |
|
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 |
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