TABLE 1.
Crystallographic data collection and refinement statistics
| Parameter | Crystal form 1 | Crystal form 2 |
|---|---|---|
| Crystallization conditions | Sodium citrate (pH 6.5), 5% (vol/vol) PEG 4000, 0.2 M NDSB-221 | Sodium acetate (pH 4.5), 5% (vol/vol) PEG 10000 |
| Space group | I23 | I222 |
| a, b, c (Å) | 360.7, 360.7, 360.7 | 340.0, 396.8, 431.7 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å)a | 70.7–3.41 (3.45–3.41) | 49.5–2.6 (2.64–2.60) |
| Rmergea | 0.31 (1.26) | 0.20 (0.98) |
| <I>/<σI>a | 5.6 (0.4) | 6.0 (0.9) |
| Completeness (%)a | 87.4 (43.7) | 88.3 (69.3) |
| Redundancy | 6.0 | 6.8 |
| No. of reflections | 92,015 | 780,730 |
| Rworkb | 0.339 | 0.274 |
| No. of atomsc | ||
| Protein | 7,029 | 7,369 |
| Water | 0 | 75 |
| Average B factors | ||
| Protein | 73 | 32 |
| Water | NAd | 30 |
| RMSD | ||
| Bond lengths (Å) | 1.04 | 1.10 |
| Bond angles (°) | 0.004 | 0.004 |
| Ramachandrane | ||
| Favored (%) | 94.37 | 94.47 |
| Allowed (%) | 5.40 | 5.19 |
| Outliers (%) | 0.23 | 0.11 |
| Poor rotamers (%)e | 1.59 | 0.74 |
| Cβ deviations (%)e | 0 | 0 |
| Clash scoree | 11.57 | 10.47 |
| Molprobity scoree | 2.11 (100th percentile) | 1.92 (98th percentile) |
a
The values in parentheses are for the highest-resolution shell.
b
If calculated, the Rfree value would have been very close to the Rwork value due to the 5- and 15-fold NCS (79). Thus, all measured reflections were used in the crystallographic refinement.
c
The values are for the icosahedral asymmetric unit.
d
NA, not applicable.
e
According to the criterion of Molprobity (80).