Table I.
Data collection and refinement statistics for the SeMet-RetSperi crystal
| Data collection statistics | |
| Wavelength (Å) | 0.97900 |
| Space Group | P212121 |
| Unit cell parameters (Å) | a=51.164; b=67.193; c = 86.214 |
| Molecules/asymmetric unit | 2 |
| Resolution (Å) (last shell 2.11 - 2.04) | 30.00 - 2.04 |
| Total reflections | 255,128 |
| Unique reflections | 19,459 |
| Completeness (%) | 99.9 (99.2)a |
| I/σ | 26.3 (3.40) |
| Rmerge (%)b | 9.0 (39.5) |
| Refinement | |
| Resolution (highest resolution shell) (Å) | 29.62- 2.04 (2.1-2.04) |
| No. reflections | 17870 (1265) |
| Rworkc/Rfreed (%) | 19.9 ( 20.1)/ 23.5 (27.5) |
| Number of total atoms | 2403 |
| Number of protein atoms | 2298 |
| Number of water atoms | 105 |
| Overall mean B factor value ( Å2) | 18.747 |
| r.m.s deviations-bond lengths (Å) | 0.007 |
| r.m.s deviations-bond angles (°) | 1.119 |
a
The values in parentheses relate to the highest resolution shell.
b
Rmerge = Σ |I-<I>|/Σ I where I is the observed intensity and <I> is the average intensity obtained from multiple observations of symmetry-related reflections after the rejection of significant outliers.
c
R = Σ | |Fo| - |Fc| | / Σ |Fo|
d
Rfree defined by Brunger. 37