3VQZ
Crystal structure of metallo-beta-lactamase, SMB-1, in a complex with mercaptoacetic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-19 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 31 |
| Unit cell lengths | 67.029, 67.029, 46.792 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.020 - 2.200 |
| R-factor | 0.1701 |
| Rwork | 0.167 |
| R-free | 0.22379 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vpe |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.178 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.290 | |
| Number of reflections | 11951 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 11.3 | 11.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 26% PEG 6000, 1.0M Lithium Chloride, 0.1M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
