Table 1. X-ray data-collection and refinement statistics for MKvar and MKbur.
Values in parentheses are for the highest resolution shell.
| MKvar | MKbur | |
|---|---|---|
| PDB code | 8tfo | 8teb |
| Data collection | ||
| Space group | P212121 | P21 |
| a, b, c (Å) | 45.1, 80.7, 207.5 | 38.3, 93.0, 90.4 |
| α, β, γ (°) | 90, 90, 90 | 90, 90.04, 90 |
| Temperature (K) | 100 | 100 |
| Resolution (Å) | 45.1–2.00 (2.05–2.00) | 46.5–2.20 (2.26–2.20) |
| R merge † | 0.292 (4.656) | 0.113 (0.717) |
| R p.i.m. | 0.057 (0.900) | 0.046 (0.285) |
| CC1/2 † | 0.999 (0.623) | 0.998 (0.849) |
| 〈I/σ(I)〉 | 11.8 (1.0) | 13.7 (2.8) |
| Completeness (%) | 99.8 (97.5) | 99.5 (97.9) |
| Multiplicity | 27.1 (26.8) | 7.0 (7.0) |
| Refinement | ||
| Resolution (Å) | 44.1–2.00 | 46.5–2.20 |
| Unique reflections | 49698 | 30725 |
| Completeness (%) | 99.9 | 99.4 |
| R work/R free (%) | 20.8/24.7 | 18.6/23.8 |
| No. of atoms | ||
| Total | 6095 | 4619 |
| Protein | 5943 | 4414 |
| Metal | 1 | 2 |
| Ligand | 20 | 0 |
| Waters | 151 | 202 |
| B factors (Å2) | ||
| Overall | 41.4 | 34.0 |
| Protein (chain A/B) | 45.1/42.2 | 31.7/40.8 |
| Metal (Ca/Mg) | 48.8 | 41.0 |
| Ligand | 34.4 | |
| Water | 37.9 | 32.9 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.006 | 0.007 |
| Bond angles (°) | 1.262 | 1.289 |
| Ramachandran plot statistics | ||
| Favoured (%/residues) | 98/754 | 97/589 |
| Outliers (%/residues) | 0.1/1 | 0/0 |
†
As defined by AIMLESS in the CCP4 suite of programs.