Table 2.
Data collection and structure refinement statistics
| PDB ID | H-RAS A59T GppNHp crystal 1 7JIF | H-RAS A59T GppNHp crystal 2 7JIG | H-RAS A59E GppNHp 7JIH | H-RAS A59E GDP 7JII | K-RAS A59E GDP 7KMR |
|---|---|---|---|---|---|
|
| |||||
| Data collection and processing | |||||
|
| |||||
| Resolution range | 33.49–1.757 (1.82–1.757) | 33.74–2.322 (2.405–2.322) | 29.17–1.989 (2.06–1.989) | 36.14–1.532 (1.587–1.532) | 55.57–1.51 (1.564–1.51) |
| Space group | P3221 | P3221 | P1211 | P1 | P321 |
|
| |||||
| Unit cell dimensions | |||||
|
| |||||
| a, b, c (Å) | 39.567 39.567 158.302 | 38.964 38.964 159.048 | 55.675 49.832 57.32 | 38.593 37.946 56.254 | 78.4 78.4 55.57 |
| α, β, γ (°) | 90 90 120 | 90 90 120 | 90 117.812 90 | 107.362 107.185 95.319 | 90 90 120 |
| Total reflections | 45757 | 41434 | 50242 | 60862 | 311129 |
| Unique reflections | 15450 | 6642 | 19261 | 43101 | 31274 |
| Multiplicity | 4.3 | 6.5 | 3.3 | 2.2 | 9.9 (10.4) |
| completeness (%) | 69.07 (7.99) | 94.04 (61.02) | 80.00 (9.58) | 65.82 (6.14) | 99.91 (99.93) |
| I/sigma(I) | 29.0 (1.9) | 9.5 (1.5) | 6.6 (0.5) | 38.3 (9.2) | 14.39 (1.22) |
| Wilson B-factor | 24.6 | 29.12 | 33.07 | 16.83 | 20.83 |
| Rmerge | 0.032 | 0.076 | 0.083 | 0.02 | 0.158 |
| Rmeas | 0.036 | 0.082 | 0.098 | 0.028 | 0.167 |
| Rpim | 0.016 | 0.031 | 0.051 | 0.018 | 0.054 |
| CC1/2 | (1) | (0.765) | (0.597) | (0.952) | (0.998) |
| CC* | (1) | (0.931) | (0.865) | (0.988) | (0.999) |
|
| |||||
| Crystal structure refinement | |||||
|
| |||||
| Used reflections | 10481 (119) | 6204 (393) | 15420 (182) | 28213 (263) | 31274 (3066) |
| Reflections Rfree | 1047 (11) | 611 (43) | 1575 (22) | 2005 (16) | 1542 (168) |
| Rwork | 0.1708 (0.4107) | 0.1807 (0.2688) | 0.1960 (0.3317) | 0.1577 (0.2410) | 0.1615 (0.2452) |
| Rfree | 0.2456 (0.6982) | 0.2625 (0.3255) | 0.2553 (0.3940) | 0.2021 (0.2879) | 0.1967 (0.2950) |
|
| |||||
| Atom information | |||||
|
| |||||
| macromolecules | 1339 | 1294 | 2425 | 2640 | 1357 |
| ligands | 39 | 33 | 78 | 62 | 28 |
| solvent | 155 | 61 | 102 | 336 | 136 |
| Protein residues | 168 | 168 | 322 | 336 | 172 |
| RMS (bonds, Å) | 0.007 | 0.007 | 0.008 | 0.007 | 0.013 |
| RMS (°) | 1.21 | 1.19 | 1.29 | 1.23 | 2.03 |
|
| |||||
| Ramachandran (%) | |||||
|
| |||||
| favored | 98.78 | 95.12 | 96.73 | 97.56 | 98.2 |
| allowed | 1.22 | 4.27 | 2.94 | 2.13 | 1.8 |
| outliers | 0 | 0.61 | 0.33 | 0.3 | 0.0 |
| Clashscore | 4.77 | 6.56 | 4.71 | 4.16 | 0.0 |
|
| |||||
| B-factors | |||||
|
| |||||
| Average | 23.26 | 30.85 | 35.24 | 21.06 | 28.99 |
| macromolecules | 22.74 | 30.89 | 35.32 | 20.39 | 28.16 |
| ligands | 20.45 | 26.19 | 33.74 | 17.14 | 20.97 |
| solvent | 28.40 | 32.58 | 34.57 | 27.06 | 38.87 |
Parentheses represent highest resolution averages.