Table 1.
Data collection and refinement statistics for KpsC-NEc D160N and KpsC-NEc D160C structures
| KpsC-NEc D160N | KpsC-NEc D160C | |
|---|---|---|
| RCSB I. D | 8FUW | 8FUX |
| Data collectiona | ||
| Wavelength | 0.98011 | 0.98011 |
| Space group | P3121 | P1211 |
| Cell dimensions | ||
| a, b, c (Å) | 64.38, 64.38, 139.2 | 58.54, 80.3, 65.98 |
| α, β, γ (°) | 90, 90, 120 | 90, 103.04, 90 |
| Resolution (Å) | 46.4–1.90 (1.833–1.90) | 48.4–1.20 (1.25–1.20) |
| Rsym | 0.08 (2.52) | 0.065 (0.923) |
| CC1/2 | 0.998 (0.521) | 0.997 (0.51) |
| I/σI | 12.74 (1.09) | 9.0 (1.39) |
| Wilson B-factor | 42.99 | 12.94 |
| Completeness (%) | 99.9 (100) | 99.7 (99.8) |
| Unique reflections | 27,092 (2660) | 184,580 (18,412) |
| Redundancy | 9.6 (9.6) | 3.3 (3.2) |
| Refinement | ||
| Resolution (Å) | 46.4–1.9 | 48.4–1.20 |
| Reflections used in refinement | 27,084 | 184,575 |
| Reflections used for R-free | 1353 | 9229 |
| Rwork/Rfree (%) | 19.05/22.57 | 12.38/15.68 |
| CCwork | 0.966 (0.708) | 0.978 (0.829) |
| CCfree | 0.986 (0.610) | 0.976 (0.760) |
| No. of atoms | ||
| Protein | 2496 | 5486 |
| Ligand/ion | 89 | 288 |
| Water | 104 | 939 |
| B-factors | ||
| Protein | 67.09 | 16.11 |
| Ligand/ion | 59.35 | 17.02 |
| Water | 56.90 | 30.09 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.010 | 0.021 |
| Bond angles (°) | 0.94 | 1.54 |
| Ramachandran plot | ||
| Favored (%) | 96.8 | 97.8 |
| Allowed (%) | 3.2 | 2.1 |
a
Each dataset was collected from a single crystal. Values in parentheses are for the highest-resolution shell.