4C1C
Crystal structure of the metallo-beta-lactamase BCII with D-captopril
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-10-22 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 53.160, 61.530, 69.520 |
| Unit cell angles | 90.00, 92.98, 90.00 |
Refinement procedure
| Resolution | 40.195 - 1.180 |
| R-factor | 0.1204 |
| Rwork | 0.120 |
| R-free | 0.13550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mqo |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.427 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.190 | 1.210 |
| High resolution limit [Å] | 1.180 | 1.180 |
| Rmerge | 0.050 | 0.600 |
| Number of reflections | 69596 | |
| <I/σ(I)> | 11.5 | 2.3 |
| Completeness [%] | 95.0 | 90.4 |
| Redundancy | 4.5 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 0.2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, 25 % W/V PEG 3350, PH 5.5, 1 MM TCEP. |
