|
Data collection and refinement statistics |
|
| PfFeSod (PDB code 2BPI) |
|
| Data collection |
|
|
|
|
| X-ray source |
ESRF Beamline ID29 |
| Wavelength (Å) |
0.976000 |
| Collection Temperature (K) |
100 |
| Resolution range (Å) |
25.00 – 2.52 |
| Space group |
P212121 |
| Unit-cell parameters (Å) |
a = 55.94, b = 78.91, c = 90.62 |
| Matthews coefficient/solvent content (%) |
2.2/43.0 |
| Number of unique reflections, overall/outer shella |
13247 (843) |
| Completeness (%), overall/outer shella |
98.8 (100) |
| Redundancy, overall/outer shella |
4.1 (4.2) |
| I/σ(I), overall/outer shella |
17.3 (6.2) |
| Rmergeb (%), overall/outer shella |
8.3 (29.7) |
| Refinement and model statistics |
|
|
|
|
| R-factorc |
0.187 (0.224) |
| R-freed |
0.263 (0.338) |
| Molecules/asymmetric unit |
2 |
| Number of protein non hydrogen atoms |
3345 |
| Number of water molecules |
140 |
| Rms deviation from targete |
|
| Bond lengths (Å) |
0.014 |
| Bond angles (°) |
1.453 |
| Average B-factor (Å2) |
28.10 |
| Ramachandran plotf |
90.3/8.6/0.6/0.6 |
|
a Figures in parentheses concern the outer shell and corresponds to 2.582–2.520 Å. b Rmerge = Σhkl Σi|Ii - <I> |/Σhkl Σi <I> where Ii is the intensity of the ith measurement of a reflection with indexes hkl and <I> is the statistically weighted average reflection intensity. c R-factor = Σ ||Fo| - |Fc||/Σ |Fo| where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. d R-free is the R-factor calculated with 5 % of the reflections chosen at random and omitted from refinement. e Root-mean-square deviation of bond lengths or bond angles from ideal geometry. f Percentage of residues in most favoured/additionally allowed/generously allowed/disallowed regions of the Ramachandran plot, according to PROCHECK. | |
Boucher et al. BMC Structural Biology 2006 6:20 doi:10.1186/1472-6807-6-20 |
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