Table 5.
Data set | P8-I | P8-II | P8-III |
---|---|---|---|
Beam line | X10SA, SLS | X10SA, SLS | ID23B, APS |
Temperature [K] | 100 | 100 | 100 |
Wavelength [Å] | 0.8266 | 0.8266 | 1.0 |
Oscillation range [°] | 0.5 | 0.5 | 1.0 |
a, b, c [Å] | 18.87, 28.86, 54.94 | 18.91, 28.93, 55.07 | 18.88, 28.91, 54.98 |
α, β, γ [°] | 87.9, 85.8, 79.5 | 88.0, 86.1, 79.4 | 88. 1, 85.8, 79.6 |
Space group | P1 | P1 | P1 |
resolution range [Å] | 50–1.1 | 50–1.1 | 50–1.27 |
No. reflections | 156663 | 67947 | 81240 |
No. unique reflections | 43264 | 43541 | 30089 |
Redundancy | 3.6 | 1.7 | 2.3 |
Completeness | 94.6 (91.4)[a] | 88.6 (78.4) | 91.7 (76.5)[b] |
Rmerge | 0.11 (0.47) | 0.06 (0.25) | 0.06, (0.19) |
I/σ(I) | 11.8 (2.4) | 12.4(2.7) | 21.2 (2.2) |
last resolution shell: 1.1–1.4 [Å]
last resolution shell: 1.27–1.47 [Å]