Table 1.
Data collection and refinement statistics
| Statistic | Value or description for crystal |
|||
|---|---|---|---|---|
| Native | Se-Met derivative |
|||
| Peak | Edge | Remote | ||
| Data collection statistics | ||||
| Beamline | SPring-8 BL44XU | PF AR-NW12A | ||
| Wavelength (Å) | 0.9000 | 0.9790 | 0.9793 | 0.9640 |
| Resolution limits (Å)a | 44.6-3.00 (3.05-3.00) | 150.0-3.55 (3.68-3.55) | ||
| Space group | P4212 | P4212 | ||
| Unit cell dimensions (Å) | a = b = 127.3, c = 143.2 | a = b = 126.6, c = 143.5 | ||
| No. of reflections | 341,495 | 208,603 | 104,483 | 105,545 |
| No. of unique reflectionsa | 24,043 (1,179) | 14,666 (1,456) | 14,717 (1,429) | 14,844 (1,441) |
| Redundancya | 14.2 (14.3) | 14.2 (14.2) | 7.1 (7.2) | 7.1 (7.2) |
| Completeness (%)a | 99.3 (100.0) | 99.9 (100.0) | 99.8 (100.0) | 99.8 (100.0) |
| <I>/<s(I)>a | 58.5 (5.20) | 49.4 (6.2) | 34.0 (3.8) | 32.6 (3.3) |
| Rmerge (%)a,b | 4.5 (41.2) | 4.8 (32.5) | 4.1 (34.8) | 4.1 (39.8) |
| No. of molecules per asymmetric unit | 2 | 2 | ||
| Refinement statistics | ||||
| Resolution limits (Å) | 42.18-3.00 | |||
| Rfactor (%)c | 24.26 | |||
| Rfree (%)d | 29.28 | |||
| No. of atoms | 4,475 | |||
| Average B factor | 92.80 | |||
| RMSD bond length | 0.016 | |||
| RMSD bond angle | 1.636 | |||
| Ramachandran statistics | ||||
| Favored (%) | 92.4 | |||
| Allowed (%) | 6.5 | |||
| Outlier (%) | 0.2 | |||
a
Numbers in parentheses refer to the appropriate outer shell.
b
Rmerge = 100 × [Shkl Si|I(hkl;i) − <I(hkl)> |/Shkl SiI(hkl;i)], where I(hkl;i) is the intensity of an individual measurement of a reflection and <I(hkl)> is the average intensity of that reflection.
c
Rfactor = 100 × (Shkl||Fobs| − |Fcalc||/Shkl |Fobs|), where |Fobs| and |Fcalc| are the observed and calculated structure factor amplitudes.
d
Rfree equals the R factor of the test set (5% of the data removed prior to refinement).