TABLE 2.
Data collection and refinement statistics of PilM and PilM:PilN1–12 structures
Values in parentheses correspond to the highest resolution shell.
| PilMSeMet·ADP | PilM·ADP | PilM·AMP-PNP | PilM·PilN(1–12)·ATP | |
|---|---|---|---|---|
| Data collection | ||||
| Beamline | NSLS X29 | NSLS X29 | Bruker D8 Venture | NSLS X29 |
| Wavelength (Å) | 0.97920 | 1.0750 | 1.5406 | 1.0750 |
| Space group | P21212 | P21212 | P21212 | P321 |
| a, b, c (Å) | 110.8, 152.0, 41.6 | 111.4, 150.4, 41.6 | 112.6, 151.8, 45.9 | 131.8, 131.8, 79.0 |
| α, β, γ (degrees) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 120.0 |
| Resolution (Å) | 46–2.50 (2.55–2.50) | 46–2.40 (2.45–2.40) | 20–3.51 (3.63–3.51) | 50–2.43 (2.49–2.43) |
| Total reflections | 402,920 | 406,860 | 24,279 | 742,571 |
| Unique reflections | 26,503 (1531) | 30,127 (1742) | 9479 (895) | 29,964 (3574) |
| Redundancy | 13.0 (12.9) | 11.7 (11.3) | 2.6 (1.7) | 19.9 (19.8) |
| Completeness (%) | 100 (98) | 100 (96) | 92 (80) | 100 (97) |
| Mean I/σI | 18.3 (1.5) | 30.6 (1.6) | 7.0 (2.9) | 21.2 (1.3) |
| RSym (%)a | 11.5 (100) | 6.9 (100) | 12.9 (26.7) | 13.5 (100) |
| RPim (%)a | 4.2 (43.1) | 2.5 (41.4) | 9.4 (23.2) | 4.1 (44.0) |
| CC* (%)a | (92.1) | (92.5) | (88.4) | (93.8) |
| Refinement | ||||
| Rwork/Rfree (%)b | 20.7/26.2 | 22.4/25.7 | 24.1/27.4 | 21.1/23.8 |
| RMSD | ||||
| Bond lengths (Å) | 0.006 | 0.005 | 0.004 | 0.003 |
| Bond angles (degrees) | 0.91 | 0.86 | 0.96 | 0.62 |
| Ramachandran plotc | 98 | |||
| Total favored (%) | 98 | 98 | 99 | |
| Total allowed (%) | 100 | 100 | 100 | 100 |
| Coordinate error (Å)d | 0.38 | 0.37 | 0.5 | 0.30 |
| Atoms | 5244 | 5122 | 5198 | 5081 |
| Protein | 5100 | 4978 | 5088 | 4901 |
| Water | 87 | 88 | 46 | 101 |
| Magnesium | 3 | 2 | 2 | 2 |
| ATP | 0 | 0 | 0 | 31 |
| AMP-PNP | 0 | 0 | 62 | 0 |
| ADP | 54 | 54 | 0 | 0 |
| Sulfate | 0 | 0 | 0 | 40 |
| Sodium | 0 | 0 | 0 | 2 |
| Chlorine | 0 | 0 | 0 | 4 |
| Average B-factors (Å2)c | 66.40 | 79.00 | 28.09 | 70.40 |
| Protein | 66.50 | 79.30 | 28.30 | 70.00 |
| Water | 58.50 | 68.50 | 20.10 | 61.20 |
| Ligands | 65.70 | 72.30 | 20.70 | 107.60 |
| PDB code | 5EOY | 5EOX | 5EQ6 | 5EOU |
a RSym = ΣΣ|I − (I)|/ΣΣI, RPim = Σ√(1/(n − 1) Σ|I − (I)|/ΣΣI, and CC* = √ (2CC½/(1 + CC½)), where CC½ is the Pearson correlation coefficient of two half-data sets, as described elsewhere (69).
b Rwork = Σ‖Fo| − k|Fc‖/|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively. Rfree is the sum extended over a subset of reflections (5%) excluded from all stages of the refinement.
c As calculated using MolProbity (37).
d Maximum likelihood-based coordinate error, as determined by PHENIX (42).