TABLE 1.
Data collection and refinement statistics
SAD, single anomalous diffraction; r.m.s.d., root mean square deviation.
| Data set | Native resting | Native/AcThDP | Native/DHEThDP | Native/Pi | SAD peak |
|---|---|---|---|---|---|
| Data collection statistics | |||||
| Space group | I422 | ||||
| Unit cell (Å) | a = 174.8 | a = 174.4 | a = 173.5 | a = 173.9 | a = 174.0 |
| b = 174.8 | b = 174.4 | b = 173.5 | b = 173.9 | b = 174.0 | |
| c = 163.8 | c = 163.8 | c = 163.5 | c = 163.5 | c = 163.8 | |
| Beam line | PFAR-NE3A | PF-BL5A | PFAR-NW12A | PF-BL6A | Spring-8 BL38B1 |
| Wavelength (Å) | 1.00000 | 1.00000 | 1.00000 | 0.97800 | 0.97875 |
| Resolution (Å)a | 50-1.70 (1.73-1.70) | 50-1.90 (1.93-1.90) | 50-2.10 (2.14-2.10) | 50-2.30 (2.38-2.30) | 50-2.60 (2.69-2.60) |
| Total reflections | 2,049,689 | 1,442,105 | 1,079,159 | 633,806 | 575,648 |
| Unique reflections | 137,590 | 98,940 | 72,417 | 55,669 | 38,884 |
| Completeness (%)a | 100 (100) | 99.9 (100) | 100 (100) | 100 (100) | 99.9 (100) |
| Rmerge (%)a | 6.5 (32.2) | 7.0 (34.9) | 7.1 (29.8) | 10.8 (35.5) | 6.7 (22.1) |
| I/σIa | 49.6 (7.4) | 52.6 (9.0) | 42.8 (11.0) | 24.9 (4.7) | 32.9 (9.4) |
| Redundancya | 14.9 (14.8) | 14.6 (14.7) | 14.9 (15.0) | 11.4 (10.4) | 7.8 (7.7) |
| Refinement statistics | |||||
| Resolution range (Å) | 34.18-1.70 | 34.21-1.90 | 49.07-2.10 | 40.88-2.30 | |
| No. of reflections | 130,627 | 93,681 | 68,524 | 52,685 | |
| R-factor/Rfree (%)b | 15.0/18.1 | 16.2/19.7 | 16.1/20.6 | 17.7/22.6 | |
| r.m.s.d. from ideal | |||||
| Bond lengths (Å) | 0.037 | 0.030 | 0.028 | 0.023 | |
| Bond angles (°) | 2.722 | 2.212 | 2.066 | 1.904 | |
| Average B-factor (Å2) | |||||
| Protein | 18.1 | 22.7 | 20.9 | 28.1 | |
| Water | 30.2 | 33.4 | 32.1 | 32.6 | |
| ThDP | 16.5 | 18.9 | 19.1 | 20.9 | |
| Mg2+ | 13.2 | 16.1 | 15.4 | 21.2 | |
| Ramachandran plot (%)c | |||||
| Favored | 96.6 | 96.6 | 96.1 | 95.5 | |
| Allowed | 3.4 | 3.4 | 3.9 | 4.4 | |
| Outlier | 0.0 | 0.0 | 0.0 | 0.1 | |
a Values for highest resolution shell are given in parentheses.
bRfree actor was calculated using 5% of the unique reflections.
c Calculated by RAMPAGE (45).