TABLE 1.
X-ray data collection and refinement statistics
One crystal was used for each structure. Values in parentheses are for the highest resolution shell. NA, not applicable.
| Wild type | Y44S | R155L | |
|---|---|---|---|
| Data collection | |||
| Space group | P32 | P32 | P32 |
| Cell dimensions | |||
| a, b, c (Å) | 82.94, 82.94, 87.63 | 83.19, 83.19, 87.97 | 82.68, 82.68, 86.57 |
| α, β, γ (degrees) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Beamline | ALS 8.2.1 | ALS 8.2.1 | ALS 5.0.2 |
| Wavelength | 1.0000 | 1.0000 | 1.0000 |
| Resolution (Å) | 50-1.65 (1.71-1.65) | 50-2.65 (2.74-2.65) | 50-1.7 (1.76-1.70) |
| Rmerge | 6.3 (34.0) | 12.9 (68.7) | 7.2 (51.6) |
| I/s(I) | 35.1 (3.7) | 12.0 (2.1) | 19.0 (6.5) |
| Completeness (%) | 99.3 (93.9) | 100 (100) | 99.0 (98.1) |
| Redundancy | 6.4 (3.8) | 5.6 (5.3) | 5.7 (5.7) |
| Refinement | |||
| Resolution (Å) | 37.5-1.65 | 41.6-2.65 | 41.3-1.70 |
| No. of reflections | 80,620 | 19,717 | 71,837 |
| Rwork/Rfree | 16.18/19.05 | 19.41/25.92 | 15.33/19.07 |
| No. of atoms | |||
| Protein | 4667 | 4580 | 4653/8262a |
| Water | 736 | 150 | 648 |
| ECN | 82 | 82 | 82/190a |
| Glycerol | 12 | 0 | 42/74a |
| Average isotropic B-factors (Å2) | |||
| Protein | 26.45 | 35.33 | 24.23/26.17a |
| Water | 40.97 | 32.15 | 37.25 |
| ECN | 24.08 | 28.81 | 15.34/17.31a |
| Glycerol | 31.08 | NA | 26.75a/26.56a |
| Root mean square deviations | |||
| Bond lengths (Å) | 0.006 | 0.003 | 0.014 |
| Bond angles (degrees) | 1.015 | 0.701 | 1.433 |
a Includes hydrogens used in refining the Protein Data Bank structure.