Table 1. Data collection and refinement statistics.
| Ligand | ATP | ADP | AMPPCP | 7-deazaATP | 2'-deoxyATP |
|---|---|---|---|---|---|
| PDB ID | 5F1X | 5EVZ | 5F2R | 5EXW | 5EY4 |
| Data Collection | 23-IDB APS | 08ID-1 CLS | 08ID-1 CLS | 08ID-1 CLS | 19-ID APS |
| X-ray source | |||||
| Wavelength (Å) | 1.0332 | 0.97949 | 0.97949 | 0.97949 | 0.97918 |
| Resolution (Å) | 44.5–1.90 | 44.3–1.82 | 49.5–2.10 | 44.3–1.90 | 34.2–1.86 |
| Space Group | P21 | P21 | P21 | P21 | P21 |
| No. of molecules in ASU | 2 | 2 | 2 | 2 | 2 |
| Unit cell parameters (Å,°) | a = 56.0, b = 74.8, c = 90.2, β = 98.9 | a = 55.6, b = 74.8, c = 89.2, β = 98.6 | a = 55.0, b = 74.5, c = 88.4, β = 98.2 | a = 55.7, b = 74.8, c = 89.7, β = 98.8 | a = 56.5, b = 74.8, c = 85.7, β = 98.3 |
| No. of unique reflectionsa | 58009 (8461) | 64199 (3210) | 40808 (2041) | 57406 (8337) | 59159 (2958) |
| Completeness (%) | 99.9 (100.0) | 99.9 (99.9) | 99.3 (95.9) | 100.0 (100.0) | 99.7 (98.5) |
| Wilson B-Factor (Å2) | 21.7 | 23.1 | 27.0 | 17.4 | 22.8 |
| Friedel Redundancy | 3.8 (3.8) | 5.0 (4.6) | 4 (3.1) | 4.9 (5.0) | 4.5 (3.7) |
| Rmerge (%)b | 11.2 (65.4) | 7.7 (45.7) | 13.2 (40.9) | 5.5 (17.6) | 5.9 (21.6) |
| Average I/σ | 8.3 (2.2) | 22.6 (5.3) | 15.7 (4.3) | 19.1 (9.5) | 28.3 (7.2) |
| Refinement | |||||
| Resolution (Å) | 44.5–1.90 | 44.3–1.85 | 44.0–2.15 | 40.0–1.90 | 34.0–1.86 |
| Completeness (%) | 99.7 | 99.8 | 99.3 | 99.8 | 99.3 |
| Rwork/Rfree (%)c | 18.3/22.8 | 16.5/20.5 | 19.9/23.4 | 16.5/20.8 | 17.3/21.2 |
| No. of atoms/ Average B-factors (Å2) | |||||
| Protein | 5905/ 31.9 | 5920/ 32.2 | 5900/ 35.9 | 5905/ 27.2 | 5899/ 26.6 |
| Ligand/ion | 62/ 19.5 | 66/ 19.9 | 64/ 25.3 | 62/ 16.2 | 60/ 42.7 |
| Water | 429/ 29.1 | 534/ 31.7 | 221/ 27.9 | 653/ 30.9 | 510/ 30.7 |
| RMSD bond length (Å) | 0.011 | 0.008 | 0.013 | 0.010 | 0.010 |
| RMSD bond angle (°) | 1.273 | 1.34 | 1.274 | 1.177 | 1.226 |
| Ramachandran Analysis | |||||
| Favored (%) | 99.2 | 98.6 | 98.3 | 99.2 | 99.1 |
| Outliers (%) | 0 | 0 | 0 | 0 | 0 |
a Numbers in parentheses are for the outer shell.
b Rmerge = Σ[(I − <I>)]/Σ(I), where I is the observed intensity and <I> is the average intensity.
c Rwork = Σ[|Fobs| − |Fcalc|]/Σ|Fobs|, where |Fobs| and |Fcalc| are magnitudes of observed and calculated structure factors respectively. Rfree was calculated as Rwork using 5.0% of the data, which was set aside for an unbiased test of the progress of refinement.