Table 1. Data-collection, phasing and refinement statistics.
Values in parentheses are for the highest resolution shell.
| MSMEG_0317Δ old native data | MSMEG_0317Δ new native data | MSMEG_0317Δ-KI (merged) | MSMEG_0317-Xe | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P1 | P1 | P1 | P1 |
| a, b, c (Å) | 34.50, 57.44, 73.99 | 34.54, 57.54, 73.81 | 34.40, 57.67, 73.58 | 34.12, 56.99, 73.57 |
| α, β, γ (°) | 102.93, 90.09, 99.92 | 102.57, 90.17, 100.23 | 102.65, 90.00, 100.26 | 78.42, 89.21, 78.92 |
| Wavelength (Å) | 0.9537 | 0.9537 | 1.4586 | 0.9537 |
| Resolution (Å) | 39.63–1.99 (2.05–1.99) | 39.76–1.83 (1.87–1.83) | 39.76–2.43 (2.52–2.43) | 48.58–1.79 (1.83–1.79) |
| Total reflections | 135294 | 277229 | 169742 | 357545 |
| Unique reflections | 35855 | 46866 | 19703 | 48586 |
| R merge (%) | 9.0 (28.8) | 7.4 (52.3) | 3.3 (9.7) | 8.7 (4.8) |
| 〈I/σ(I)〉 | 9.9 (4.1) | 12.1 (2.9) | 50 (21.7) | 12.4 (2.4) |
| Completeness (%) | 96.5 (93.1) | 97.1 (86.0) | 96.4 (94.0) | 93.5 (76.5) |
| Multiplicity | 3.8 (3.7) | 5.9 (5.5) | 8.6 (8.4) | 7.4 (3.7) |
| CC1/2 | 0.988 (0.901) | 0.998 (0.762) | 0.999 (0.995) | 0.998 (0.755) |
| CCano | — | — | 0.557 (0.201) | −0.124 (−0.070) |
| Refinement | ||||
| Resolution (Å) | 18.45–1.83 | 48.58–1.79 | ||
| B factors (Å2) | ||||
| Overall | 30.4 | 30.3 | ||
| Protein | 29.6 | 29.8 | ||
| Water | 39.8 | 39.7 | ||
| Xenon | — | 41.2 | ||
| R work/R free (%) | 18.0/21.3 | 19.7/21.0 | ||
| No. of atoms | ||||
| Protein | 4123 | 3976 | ||
| Other | 16 | 6 | ||
| Water | 330 | 202 | ||
| Xenon | — | 5 | ||
| Ramachandran plot | ||||
| Favoured (%) | 97.7 | 98 | ||
| Allowed (%) | 2.3 | 2 | ||
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.009 | 0.006 | ||
| Bond angles (°) | 0.973 | 0.811 | ||
| MolProbity score | 0.86 | 0.85 | ||