TABLE 1.
Crystallographic data and refinement statistics
| Parameter | Detergent additive
|
|
|---|---|---|
| PC-9 | Maltose | |
| Crystal data | ||
| Space group | P3121 | P3121 |
| Unit cell a & b, c (Å) | 57.2, 195.4 | 57.1, 197.4 |
| Diffraction dataa | ||
| X-ray source | APS 17ID | ALS 5.0.1 |
| Wavelength (Å) | 1.0 | 1.0 |
| Resolution range (Å) | 50-1.9 | 50-2.2 |
| Redundancy of data | 7.1 (6.7) | 6.2 (4.0) |
| Completeness (%) | 99.3 (98.6) | 99.0 (92.0) |
| <I/σI> | 44 (3.6) | 17.7 (2.0) |
| Rsym (%)b | 5.4 (39.8) | 10.8 (53.5) |
| Structure refinement | ||
| No. of reflections used | 29,345 | 19,213 |
| R factor, Rfree (%)c | 24.7, 28.8 | 22.2, 25.5 |
| No. of protein atoms (including Zn) | 2,464 | 2,470 |
| No. of solvent atoms | 254 | 203 |
| No. of other atoms (glycerol, detergent) | 6 | 28 |
| Average B factor (Å2) | 33.9 | 29.8 |
| RMSD bond lengths (Å) | 0.009 | 0.009 |
| RMSD bond angles (°) | 1.22 | 1.24 |
a
Values in parentheses refer to the highest-resolution shell.
b
Rsym = Σ|<I> − I|/ΣI, where I is measured intensity for reflections with indices hkl.
c
R factor = 100 × Σ|Fo − Fc|/Σ|Fo|; Rfree = free R factor based on random 2% of all data.