Table 2. Statistics on the quality of diffraction data sets and refined atomic models.
| Mutant | R155H | R95G | R86A | R155H |
|---|---|---|---|---|
| Bound nucleotide | ATPγS | ATPγS | ATPγS | ADP |
| Data collection | ||||
| Space group | R3 | P1 | P1 | P212121 |
| Unit cell [a, b, c, Å] [α, β, γ, deg] | 134.2,134.2,182.9 90.0,90.0,120.0 | 92.76,103.3,107.7 97.7,91.9,89.7 | 90.89,102.6,107.2 97.5,90.6,91.5 | 146.5,170.7,256.9 90.0,90.0,90.0 |
| Resolution (last shell) (Å) | 50–2.15 (2.23–2.15) | 50–2.8 (2.90–2.80) | 50–2.85 (2.95–2.85) | 50–3.42 (3.51–3.42) |
| Rmergea (last shell) (%) | 5.7 (52.4)b | 5.0 (49.3) | 4.9 (50.2) | 10.4 (43.7) |
| Completeness (last shell) (%) | 99.5 (95.6) | 90.5 (71.5) | 91.8 (67.8) | 92.8 (66.1) |
| Total observations | 235 711 | 151 406 | 200 205 | 470 333 |
| Unique reflections | 66 557 | 87 240 | 85 163 | 76 375 |
| I/σ(I) (last shell) | 19.7 (1.72) | 12.3 (0.8) | 13.8 (1.02) | 7.2 (1.0) |
| Refinement statistics | ||||
| Resolution (Å) | 32–2.2 | 25–2.80 | 40–2.85 | 25–3.42 |
| Rfree (last shell) (%) | 19.3 (28.8)c | 27.3 (44.1) | 29.0 (39.2) | 26.3 (37.2) |
| Rwork (last shell) (%) | 17.1 (21.0) | 24.0 (39.1) | 25.8 (34.7) | 21.7 (33.3) |
| r.m.s.d. bond length (Å) | 0.012 | 0.021 | 0.020 | 0.022 |
| r.m.s.d. bond angle (deg) | 1.38 | 1.51 | 1.52 | 2.08 |
| Number of atoms | 7369 | 21 445 | 21 453 | 41 406 |
| Number of residues | 899 | 2706 | 2712 | 5244 |
| Number of solvent molecules | 263 | 121 | 93 | 0 |
| Number of ATPγS/ADP | 2 | 6 | 6 | 12 |
| Number of Mg2+ ions | 2 | 6 | 6 | 0 |
| Ramachandran analysis | ||||
| Most favoured (%) | 90.4 | 90.2 | 89.3 | 87.5 |
| Allowed (%) | 9.6 | 8.8 | 9.7 | 11.2 |
| Generously allowed (%) | 0 | 1.0 | 1.0 | 1.3 |
| Disallowed (%) | 0 | 0 | 0 | 0 |
| aRmerge is defined as ∑∣Ih,i–〈Ih〉∣/∑Ih,i, where Ih,i is the intensity for ith observation of a reflection with Miller index h, and 〈Ih〉 is the mean intensity for all measured Ihs and Friedel pairs. | ||||
| bValues in parentheses are for the highest resolution shells. | ||||
| cThe crystal is a merohedral twin relating h, k, l to h, –h, –k, –l. A consequence of a sharpened intensity distribution in cases of twinned crystals, the R-factors are lower than in cases of non-twinned crystals. | ||||
| Cell parameters are indicated in italics. | ||||