Table 2. Data collection and processing.
Values in parentheses are for the outer resolution shell.
Diffraction source | I911-3, MAX-lab |
Wavelength (Å) | 0.97 |
Temperature (K) | 100 |
Detector | MAR CCD |
Crystal-to-detector distance (mm) | 153.9 |
Rotation range per image (°) | 0.20 |
Total rotation range (°) | 130 |
Space group | P21 |
Unit-cell parameters (Å, °) | a = 82.91, b = 62.78, c = 94.03, α = 90, β = 113.50, γ = 90 |
Mosaicity (°) | 0.56 |
Resolution (Å) | 48.41–1.53 (1.55–1.53) |
R meas (%) | 7.9 (7.9) |
R p.i.m. (%) | 4.5 (5.0) |
Total No. of reflections | 342658 (13264) |
No. of unique reflections | 129149 (6237) |
Completeness (%) | 96.3 (95.1) |
〈I/σ(I)〉 | 7.5 (1.2) |
Multiplicity | 2.7 (2.1) |
Wilson B factor (Å2) | 18.2 |
CC1/2 | 0.995 (0.330) |