5ZYB
Crystal structure of MOX-1 complexed with a boronic acid transition state inhibitor S02030
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-22 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.640, 59.200, 62.890 |
| Unit cell angles | 90.00, 102.03, 90.00 |
Refinement procedure
| Resolution | 42.690 - 2.130 |
| R-factor | 0.15979 |
| Rwork | 0.158 |
| R-free | 0.20480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3w8k |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.279 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.510 | 2.180 |
| High resolution limit [Å] | 2.130 | 2.130 |
| Number of reflections | 20024 | 1397 |
| <I/σ(I)> | 10.8 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 289 | PEG 8000, 100 mM sodium cacodylate buffer (pH 6.5), 0.2 M zinc acetate |
