6TCK
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with ULD-2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-06-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.594, 55.429, 50.976 |
| Unit cell angles | 90.00, 101.00, 90.00 |
Refinement procedure
| Resolution | 37.590 - 1.600 |
| R-factor | 0.1784 |
| Rwork | 0.177 |
| R-free | 0.19980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5cph |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.839 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.060 | 45.060 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.750 | 1.600 |
| Rmerge | 0.069 | 0.040 | 1.336 |
| Rmeas | 0.077 | 0.044 | 1.490 |
| Rpim | 0.033 | 0.019 | 0.645 |
| Total number of observations | 262294 | 1709 | 11482 |
| Number of reflections | 51937 | 345 | 2373 |
| <I/σ(I)> | 10.2 | 33.3 | 1 |
| Completeness [%] | 99.4 | 98.7 | 91.8 |
| Redundancy | 5.1 | 5 | 4.8 |
| CC(1/2) | 0.998 | 0.998 | 0.448 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 0.1 M imidazole/MES pH 6.5, 0.06 M divalent cations (0.03 M magnesium chloride, 0.03 M calcium chloride), 37.5 % precipitant mix 4 (25 % v/v MPD, 25% v/v PEG 1000, 25% w/v PEG 3350) |
