TABLE 1.
Summary of data collection and refinement statistics
| Native | SeMet-SAD | |
|---|---|---|
| Data collection | ||
| Beamline | NSLS X29 | NSLS X29 |
| Wavelength (Å) | 1.075 | 0.979 |
| Space group | P21212 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 123.7, 82.4, 92.7 | 46.4, 121.4, 92.1 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 95.2, 90.0 |
| Total no. of reflections | 506,683 | 437,204 |
| No. of unique reflections | 52,314 | 68,397 |
| Resolution (Å) | 50.0–2.15 (2.23–2.15)a | 43.22–2.00 (2.07–2.02) |
| Average I/σI | 44.7 (4.0) | 23.0 (2.1) |
| Completeness (%) | 98.82 (89.26) | 90.7 (64.5) |
| Redundancy | 9.7 (9.8) | 7.1 (6.2) |
| Rmerge (%)b | 8.1 (64.0) | 8.3 (68.1) |
| Refinement | ||
| Rwork/Rfree (%)c | 17.60/23.10 | |
| No. of atoms | ||
| Protein | 6,504 | |
| Water | 372 | |
| Average B-factor (Å2) | ||
| Protein | 50.10 | |
| Water | 50.20 | |
| RMSDs | ||
| Bond lengths (Å) | 0.007 | |
| Bond angles (degrees) | 1.040 | |
| Ramachandran plotd | ||
| Total favored (%) | 97.0 | |
| Total allowed (%) | 100 | |
| Coordinate error (Å)e | 0.24 | |
| PDB code | 4KNC | |
a Values in parentheses correspond to highest resolution shell
b Rmerge = ΣΣ|I(k) − 〈I〉|/ΣI(k), where I(k) and 〈I〉 represent the intensity values of the individual measurements and the corresponding mean values. The summation is over all unique measurements.
c Rwork = Σ‖Fo| − k|Fc‖/|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively. Rfree is the sum extended over a subset of reflections (5%) excluded from all stages of the refinement.
d As calculated using MOLPROBITY (95).
e Maximum likelihood-based coordinate error as determined by PHENIX (41).