5AYA
Crystal Structure of Metallo-beta-Lactamase SMB-1 Bound to L-captopril
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 | 2015-06-07 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 31 |
| Unit cell lengths | 68.097, 68.097, 49.110 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.020 |
| R-factor | 0.21354 |
| Rwork | 0.210 |
| R-free | 0.28188 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vpe |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.120 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.050 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.306 | |
| Number of reflections | 16635 | |
| <I/σ(I)> | 64.2 | 17.1 |
| Completeness [%] | 99.6 | 99.1 |
| Redundancy | 11 | 10.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG4000, Lithium Sulfate, Tris-Hydrochloride |
