7F30
Crystal structure of OxdB E85A in complex with Z-2- (3-bromophenyl) propanal oxime
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-04-06 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.91939 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.922, 64.685, 52.563 |
| Unit cell angles | 90.00, 90.49, 90.00 |
Refinement procedure
| Resolution | 40.792 - 2.000 |
| R-factor | 0.1855 |
| Rwork | 0.184 |
| R-free | 0.21680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a15 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.908 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.792 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.058 | 0.514 |
| Rmeas | 0.068 | 0.606 |
| Rpim | 0.036 | 0.317 |
| Number of reflections | 22681 | 2264 |
| <I/σ(I)> | 14.41 | 2.32 |
| Completeness [%] | 99.7 | 99.87 |
| Redundancy | 3.5 | 3.6 |
| CC(1/2) | 0.999 | 0.827 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 30% (w/v) polyethylene glycol 4,000, 0.1 M Tris pH8.5, and 0.2 M magnesium chloride |
