Table 2. Data-collection and processing statistics.
Apo SmChiP | SmChiP–chitohexaose | |
---|---|---|
Resolution cutoff (Å) | 1.85 | 2.70 |
Beamline | I04-1, DLS | TPS 05A, NSRRC |
Wavelength (Å) | 0.97886 | 0.99984 |
Resolution range (Å) | 94.76–1.85 (1.89–1.85) | 71.15–2.70 (2.83–2.70) |
Space group | P42212 | P41212 |
a, b, c (Å) | 82.9, 82.97, 189.53 | 73.24, 73.24, 213.46 |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
Total No. of reflections | 800417 | 100353 |
No. of unique reflections | 57273 | 15892 |
Completeness (%) | 100 (94.5) | 99.0 (94.9) |
Multiplicity | 11.7 (9.8) | 6.3 (6.5) |
Mean I/σ(I)† | 24.8 (2.5) | 8.7 (3.0) |
R merge ‡ | 0.101 (0.903) | 0.164 (0.922) |
CC1/2 | 0.993 (0.647) | 0.966 (0.569) |
Mean I/σ(I) = 〈〈I h〉/σ′(〈I h〉)〉.
R merge = , where Ii(hkl) is the intensity of the ith measurement of an equivalent reflection with indices hkl.