Table 1.
L-IMH | L-BH | BVH | D/L-NMH | |
---|---|---|---|---|
Beamline | Diamond I02 | Diamond I03 | Diamond I03 | Diamond I04 |
Wavelength (Å) | 0.9795 | 0.97630 | 0.91910 | 0.9795 |
Resolution (Å)a | 3.4 (3.49-3.4) | 3.8 (3.87-3.8) | 3.7 (3.76-3.7) | 3.7 (3.8-3.7) |
Space group | P212121 | P212121 | P212121 | P212121 |
Cell dimensions (Å) | 87.4 106.4 100.6 | 95.6 106.7 107.9 | 90.0 107.3 109.3 | 87.6 106.9 106.8 |
No. measured reflections | 49,523 | 47,500 | 52,691 | 35,592 |
No. unique reflections | 12,215 | 10,629 | 11,569 | 10,714 |
Completeness (%) | 92 (87) | 97 (96) | 98 (98) | 96 (96) |
Redundancy | 4.1 (3.8) | 4.5 (3.8) | 4.6 (3.7) | 3.3 (2.8) |
I/σ(I) | 13.2 (1.2) | 12.4(1.7) | 15(2.0) | 8.3(2.0) |
Rmerge | 0.054 (0.882) | 0.097 (0.698) | 0.066 (0.533) | 0.063 (0.686) |
CC(1/2) highest resolution shell | 0.72 | 0.83 | 0.77 | 0.7 |
CC(1/2)b < 0.5: a*; b*; c* (Å) | 3.9; max; 3.7 | 5.6; max; 5.3 | 4.4; max; 5.1 | 4.7; max; 5.1 |
Rfactor(%) | 24.8 | 28.4 | 25.7 | 25.6 |
Rfreec (%) | 28.3 | 30.8 | 28.8 | 30.8 |
rms deviations from ideal values | ||||
Bonds (Å) | 0.007 | 0.007 | 0.005 | 0.008 |
Angle (°) | 1.2 | 1.0 | 1.1 | 1.3 |
Ramachandran outliers (%)d | 0.7 | 0.2 | 0.4 | 0.7 |