Table 1. Data collection and refinement statistics for Pfs230 D1D2 and Pfs230 Pro-D1D2.
| Pfs230 D1D2 | Pfs230 Pro-D1D2 | ||
|---|---|---|---|
| PDB ID | 7USR | 7USS | |
| Data collection statistics | PIP-soaked | Native | |
| Wavelength (Å) | 1.053401 | 0.968625 | 0.953732 |
| Space group | P43 | P43 | P1 |
| Cell axes (Å) (a, b, c) | 65.65, 65.65, 107.98 | 65.79, 65.79, 108.04 | 35.25, 50.85, 108.97 |
| Cell angles (°) (α, γ, β) | 90, 90, 90 | 90, 90, 90 | 99.19, 98.86, 94.66 |
| Resolution range (Å) | 46.52–1.90 (1.95–1.90) | 46.52–1.93 (2.04–1.93) | 48.54–1.90 (2.01–1.90) |
| Completeness (%) | 100.0 (100.0) | 99.9 (99.5) | 97.3 (94.9) |
| Total no. of reflections | 500793 (71081) | 492491 (79050) | 205972 (31105) |
| Unique reflections | 71088 (5262) | 34715 (5565) | 56540 (8901) |
| Redundancy | 7.0 (6.8) | 14.2 (14.2) | 3.6 (3.5) |
| Rmeas (%) | 9.6 (109.2) | 14.4 (149.4) | 10.2 (87.2) |
| CC1/2 (%) | 99.9 (75.3) | 99.9 (73.2) | 99.7 (68.5) |
| I/σ | 13.59 (1.61) | 16.64 (1.93) | 9.44 (1.57) |
| Wilson B (Å2) | 37.44 | 34.76 | 35.30 |
| Phasing | |||
| Resolution bin (Å) | 46.52–3.50 | ||
| Sites per ASU | 3 | ||
| CCall/CCweak (%) | 28.08/ 20.67 | ||
| Figure of merit | 0.621 | ||
| Refinement statistics | |||
| Rwork/Rfree (%) | 16.4/20.5 | 17.7/20.7 | |
| No. of atoms | |||
| Protein | 2320 | 4942 | |
| Water | 298 | 377 | |
| Ions | 2 | ||
| B factors (Å2) | |||
| Chain A | 39.6 | 39.8 | |
| Chain B | 42.3 | ||
| Chain C | |||
| Chain D | |||
| Water | 45.6 | 42.1 | |
| Ions | 92.7 | ||
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.017 | 0.008 | |
| Bond angles (°) | 1.300 | 0.892 | |
| Validation | |||
| Ramachandran plot | |||
| Outliers (%) | 0.4 | 0.0 | |
| Favored (%) | 97.9 | 97.9 | |
| Rotamer outliers (%) | 0.8 | 0.2 | |
| C-beta outliers | 0 | 0 | |
| MolProbity score | 1.19 | 1.22 | |
A single crystal was used for each data set.
PIP: Di-µ-iodobis(ethylenediamine)diplatinum(II)nitrate.
The values in parentheses represent the highest-resolution shell.