Table 1. Data Collection and Refinement Statisticsa.
| IucA | IucA w/ATP | SeMet IucA (MAD) | |||
|---|---|---|---|---|---|
| Data Collection | |||||
| beamline | APS 23-ID-B | APS 23-ID-B | SSRL 7-1 | SSRL 7-1 | SSRL 7-1 |
| wavelength (Å) | 0.96802 | 1.03320 | λ1 (peak) 0.97892 | λ2 (inflection) 0.97953 | λ3 (remote) 1.01623 |
| space group | P6222 | P21 | P6222 | P6222 | P6222 |
| unit cell a, b, c (Å) | 106.79, 106.79, 264.72 | 170.85, 96.63, 173.23 | 106.38, 106.38, 264.54 | 106.40 106.40 264.63 | 106.37 106.37 264.62 |
| α, β, γ (deg) | 90, 90, 120 | 90, 90.02, 90 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| IucA molecules/ASU | 1 | 8 | 1 | 1 | 1 |
| resolution range (Å) | 52.34–2.4 (2.49–2.4) | 49.57–2.2 (2.28–2.2) | 29.91–3.1 (3.40–3.1) | 29.92–3.2 (3.42–3.2) | 29.91–3.2 (3.42–3.2) |
| total reflections | 342,481 (34,020) | 1,128,642 (111,155) | 114,036 (27,646) | 103,466 (19,044) | 103,481 (18,993) |
| unique reflections | 35,840 (3,507) | 283,617 (28,004) | 16,892 (3,934) | 15,418 (2,722) | 15,402 (2,712) |
| multiplicity | 9.6 (9.7) | 4.0 (4.0) | 6.8 (7.0) | 6.7 (7.0) | 6.7 (7.0) |
| completeness (%) | 100.0 (100.0) | 99.2 (98.5) | 99.8 (100.0) | 99.8 (100.0) | 99.8 (99.9) |
| mean I/σ(I) | 14.26 (2.77) | 7.62 (3.15) | 12.9 (4.8) | 13.8 (5.5) | 13.6 (5.4) |
| RMERGE | 0.0927 (0.7252) | 0.1194 (0.4555) | 0.109 (0.363) | 0.109 (0.337) | 0.107 (0.339) |
| RMEAS | 0.0980 (0.7663) | 0.1379 (0.5630) | 0.133 (0.426) | 0.118 (0.365) | 0.116 (0.366) |
| CC1/2 | 0.999 (0.880) | 0.995 (0.796) | 0.996 (0959) | 0.997 (0.968) | 0.997 (0.968) |
| CC* | 1.000 (0.967) | 0.999 (0.941) | |||
| Structure Refinement | |||||
| RWORK | 0.2130 (0.2907) | 0.2139 (0.2639) | |||
| RFREE | 0.2548 (0.3518) | 0.2490 (0.2969) | |||
| no. protein/ligand atoms | 4,306/5 | 34,712/256 | |||
| RMSD bond lengths (Å) | 0.009 | 0.005 | |||
| RMSD bond angles (deg) | 1.069 | 1.019 | |||
| Wilson B-factor (Å2) | 46.1 | 19.9 | |||
| average B-factor (Å2) | |||||
| protein | 53.7 | 29.6 | |||
| ligand | 67.1 | 20.1 | |||
| Ramachandran analysis | |||||
| favored (%) | 97.2 | 96.0 | |||
| allowed (%) | 2.4 | 3.4 | |||
| outliers (%) | 0.4 | 0.6 | |||
| rotamer outliers (%) | 0.5 | 0.7 | |||
| MolProbity Clashscore | 5.3 | 3.26 | |||
| PDB code | 5JM7 | 5JM8 | |||
a
Values in parentheses are for the highest resolution shell.