Table 2.
Diffraction data collection and structure refinement statistics
| XLINK | ETF (50%) | IPA (50%) | GOL (70%) | RSF (90%) | RSG (20%) | HEZ (60%) | YEG (neat) | HEX (neat) | DMF (55%) | |
|---|---|---|---|---|---|---|---|---|---|---|
| Data | ||||||||||
| Space group | R32 | R32 | R32 | R32 | R32 | R32 | R32 | R32 | R32 | R32 |
| Unit cell a, b, c (Å) | 88.73, 88.73, 135.05 | 88.32, 88.32, 133.91 | 89.40, 89.40, 135.25 | 89.28, 89.28, 134.70 | 89.14, 89.14, 133.09 | 88.50, 88.50, 134.09 | 88.79, 88.79, 135.09 | 87.63, 87.63, 134.24 | 88.33, 88.33, 135.13 | 88.53, 88.53, 134.95 |
| No. of unique reflections | 25,152 (2450) | 17,122 (769) | 23,053 (2300) | 27,479 (2689) | 22,501 (2213) | 26,262 (2586) | 22,719 (2235) | 38,553 (3680) | 31,339 (3049) | 23,412 (2320) |
| Resolution (Å) | 30–1.6 (1.66–1.60) | 50–1.8 (1.89–1.82) | 50–1.7 (1.76–1.70) | 30–1.6 (1.66–1.60) | 50–1.7 (1.76–1.70) | 50–1.6 (1.66–1.60) | 50–1.7 (1.76–1.70) | 50–1.4 (1.45–1.40) | 20–1.5 (1.57–1.52) | 50–1.7 (1.74–1.68) |
| Rsym or Rmerge | 0.12 (0.49) | 0.06 (0.54) | 0.04 (0.24) | 0.08 (0.43) | 0.04 (0.52) | 0.04 (0.24) | 0.03 (0. 18) | 0.06 (0.48) | 0.07 (0.53) | 0.03 (0.12) |
| I/σI | 13 (1.8) | 30 (1.4) | 53 (10.4) | 39 (3.3) | 44 (2.9) | 33 (3.7) | 62 (10.7) | 31 (2.7) | 20 (1.7) | 64 (16.9) |
| Completeness (%) | 91.7 (78.7) | 89.5 (37.6) | 95.5 (91.6) | 97.5 (91.0) | 95.8 (87.6) | 97.4 (93.2) | 99.4 (100.0) | 94.9 (83.3) | 94.8 (80.4) | 99.1 (98.2) |
| Redundancy | 5.5 (4.2) | 10.9 (1.9) | 10.5 (10.5) | 9.6 (8.0) | 8.7 (8.0) | 3.8 (3.6) | 10.5 (10.5) | 6.9 (4.8) | 4.3 (2.7) | 11 (10) |
| Refinement | ||||||||||
| Resolution (Å) | 26.7–1.6 | 22.1–1.8 | 20.5–1.7 | 26.8–1.6 | 33.4–1.7 | 33.3–1.6 | 22.0–1.7 | 33.0–1.4 | 19.8–1.5 | 22.2–1.7 |
| No. of reflections used Rwork/Rfree | 22,527/2467 | 14,841/1658 | 20,044/2198 | 24,249/2690 | 21,819/2168 | 23,637/2625 | 20,148/2220 | 33,652/3743 | 27,262/3026 | 21,023/2297 |
| Rwork/Rfree | 18.5/20.1 | 17.6/20.4 | 18.1/20.8 | 18.3/20.5 | 19.7/22.0 | 17.7/19.9 | 17.2/19.8 | 16.7/18.5 | 18.8/20.7 | 16.2/18.2 |
| No. of atoms | ||||||||||
| Protein | 1331 | 1335 | 1312 | 1324 | 1247 | 1328 | 1324 | 1340 | 1335 | 1312 |
| GppNHp | 32 | 32 | 32 | 32 | 32 | 32 | 32 | 32 | 32 | 32 |
| Organic no. of atoms/no. of molecules | 0/0 | 12/2 | 0/0 | 48/8 | 117/13 | 18/2 | 8/1 | 12/2 | 12/2 | 20/4 |
| Ca2+/Mg2+ | 2/2 | 2/2 | 2/1 | 2/2 | 3/1 | 2/1 | 2/2 | 2/2 | 3/1 | 2/2 |
| Water | 124 | 116 | 138 | 88 | 48 | 124 | 108 | 147 | 71 | 127 |
| B-factors (average) | ||||||||||
| Protein | 29.5 | 27.9 | 21.9 | 27.5 | 28.1 | 22.7 | 22.0 | 16.8 | 20.2 | 17.1 |
| GppNHp | 22.7 | 21.5 | 15.1 | 20.0 | 20.6 | 15.8 | 15.3 | 11.3 | 14.4 | 11.1 |
| Organic | N/A | 47.2 | N/A | 41.9 | 47.1 | 44.5 | 42.1 | 36.4 | 31.6 | 28.5 |
| Ca2+/Mg2+ | 23.5/31.3 | 30.0/32.0 | 26.7/15.2 | 29.4/24.8 | 31.3/22.8 | 21.6/16.0 | 24.1/18.8 | 15.7/14.2 | 20.6/14.5 | 22.5/9.6 |
| Water | 35.6 | 35.1 | 29.6 | 36.8 | 35.3 | 30.8 | 30.6 | 26.7 | 25.5 | 26.1 |
| RMSD bonds | ||||||||||
| Length (Å) | 0.007 | 0.007 | 0.008 | 0.007 | 0.008 | 0.007 | 0.008 | 0.007 | 0.007 | 0.008 |
| Angles (°) | 1.14 | 1.12 | 1.08 | 1.13 | 1.20 | 1.08 | 1.10 | 1.17 | 1.18 | 1.17 |
| Ramachandran profile (%)a, favored/outlier | 95.2/0.6 | 97.0/1.2 | 98.8/0.0 | 97.6/0.6 | 97.4/0.7 | 97.6/0.0 | 96.9/0.6 | 97.0/0.0 | 97.0/0.0 | 96.3/0.0 |
| PDB IDs | 3RRY | 3RS2 | 3RS7 | 3RRZ | 3RSL | 3RSO | 3RS4 | 3RS0 | 3RS3 | 3RS5 |
The abbreviations for the organic solvent names are the respective residue names used in the coordinate files submitted to the PDB. XLINK, cross-linked in aqueous solution. A single crystal was used for each structure. The values in parentheses are for the highest-resolution shell.
a
Ramachandran profile calculated with MolProbity.