Table 1. Crystallographic statistics.
| Data set | SecA (apo)* | SecA (ADP)* |
|---|---|---|
| Resolution, Å | 2.18 | 2.9 |
| Unique reflections | 58,197 | 25,014 |
| I/Iσ | 28.37 (2.65) | 20.93 (2.08) |
| Completeness, % | 98.8 (97.7) | 99.3 (94.0) |
| Rsym† | 0.063 (0.516) | 0.073 (0.479) |
| Rcryst,‡ % | 24.0 (31.3) | 22.8 (38.6) |
| Rfree,§ % | 27.3 (33.5) | 29.2 (45.2) |
| rms deviation bond angles, ° | 1.1 | 1.3 |
| rms deviation bond length, Å | 0.007 | 0.008 |
| Average B factor | 56.1 | 61.5 |
| Most favored angles,¶ % | 90.5 | 88.3 |
| Allowed angles,¶ % | 8.8 | 10.4 |
| Generously allowed angles,¶ % | 0.7 | 1.3 |
*
Values in parentheses refer to data in the highest-resolution shell (2.26-2.18 Å and 3-2.9 Å in the apo and ADP datasets, respectively).
†
Rsym = ΣhklΣi|Ii(hkl) – I(hkl)|/ΣhklΣi|Ii(hkl), where I(hkl) is the average intensity.
‡
Rcryst = Σhkl∥Fobs| – k|Fcalc∥/Σhkl|Fobs|, where Fcalc and Fobs are the calculated and observed structure factor amplitudes, respectively.
§
Rfree is the same as Rcryst except that the summation is over randomly selected reflections excluded from the refinement.
¶
Defined by procheck.