TABLE I.
Data collection, phasing, and refinement statistics
| Data Collection | |||
| Crystal | Native (in-house) | Anomalous Hg derivative | Native (synchrotron) |
| Space group | C2221 | ||
| Unit cell dimensions | a = 76.9, b = 94.3, c = 59.2 | a = 77.0, b = 93.3, c = 59.7 | a = 77.5, b = 94.6, c = 59.6 |
| α = β = γ = 90° | α = β = γ = 90° | α = β = γ = 90° | |
| Resolution range (highest resolution shell) | 20−3.0 (4.0−3.0) | 20−2.6 (2.8−2.6) | 20−2.2 (2.4−2.2) |
| Measured reflections | 48,899 (20,241) | 48,182 (9,013) | 80,959 (17,406) |
| Unique reflections | 4,543 (2,574) | 12,614 (2,406) | 11,425 (2,546) |
| Completeness (%) | 99.8 (100.0) | 98.5 (95.0) | 99.6 (99.2) |
| Rsyma (%) | 11.0 (13.0) | 8.1 (26.1) | 6.3 (30.0) |
| Phasing | |||
| Resolution range [Å] | 15.0−3.0 | ||
| Phasing power isomorphous/anomalous | 1.2/1.2 | ||
| Overall figure of merit | 0.45 | ||
| Refinement (42.3-2.2 Å) | |||
| Rcryst/Rfree | 23.3/28.1 | ||
| Root mean square deviation | |||
| Bonds (Å) | 0.0061 | ||
| Angles (°) | 1.01 | ||
| Number of atoms protein/solvent | 1347/89 | ||
| Average B-factors (Å2) | 51.4 |
a
Rsym = 100 × ∑h∑I|Ihi − Ih|/∑ hi Ihi; where h is unique reflection indices.