Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Vapor diffusion | ||||
|---|---|---|---|---|
| Crystal source | Counter-diffusion | Condition A8 | Condition B12 | Condition E8 |
| Diffraction source | X06DA, SLS | PROXIMA-1, SOLEIL | PROXIMA-1, SOLEIL | PROXIMA-1, SOLEIL |
| Wavelength (Å) | 1.000 | 0.978 | 0.978 | 0.978 |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Detector | PILATUS 2M | PILATUS 6M | PILATUS 6M | PILATUS 6M |
| Crystal-to-detector distance (mm) | 350 | 320 | 320 | 320 |
| Rotation range per image (°) | 0.2 | 0.1 | 0.1 | 0.1 |
| Total rotation range (°) | 360 | 180 | 180 | 180 |
| Exposure time per image (s) | 0.2 | 0.1 | 0.1 | 0.1 |
| Space group | P43212 | P43212 | P43212 | P43212 |
| a, b, c (Å) | 70.0, 70.0, 292.5 | 69.7, 69.7, 290.9 | 69.8, 69.8, 291.6 | 69.4, 69.4, 290.9 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Mosaicity (°) | 0.19 | 0.06 | 0.07 | 0.04 |
| Resolution range (Å) | 50–2.70 (2.87–2.70) | 50–1.85 (1.96–1.85) | 50–2.09 (2.22–2.09) | 50–1.80 (1.91–1.80) |
| Total No. of reflections | 481011 (78334) | 812446 (127833) | 467767 (71156) | 890444 (139573) |
| No. of unique reflections | 19869 (3210) | 62686 (9806) | 43652 (6782) | 68555 (10787) |
| Completeness (%) | 94.4 (97.9) | 99.8 (98.7) | 99.7 (98.2) | 99.9 (99.3) |
| Multiplicity | 24.2 (24.4) | 13.0 (13.0) | 10.7 (10.5) | 13.0 (12.9) |
| 〈I/σ(I)〉† | 13.9 (1.7) | 18.1 (0.9) | 12.0 (0.75) | 19.5 (0.7) |
| R meas ‡ (%) | 29.5 (217.8) | 9.2 (223.2) | 12.4 (264.7) | 7.4 (264.8) |
| CC1/2 † (%) | 99.7 (65.2) | 100 (51.0) | 99.9 (49.6) | 100 (59.0) |
| Overall B factor from Wilson plot (Å2) | 55.9 | 43.6 | 56.0 | 44.8 |
| Solvent content (%) | 66.7 | 66.6 | 66.7 | 66.6 |
†
Data with low I/σ(I) in the outer shell (<2.0) were included based on the CC1/2 criterion (correlation between two random halves of the data set of >50%) as proposed by Karplus & Diederichs (2012 ▸).
‡
Redundancy-independent R
meas = 
, where N(hkl) is the data multiplicity.