4C1H
Crystal structure of the metallo-beta-lactamase BCII with L-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 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 53.009, 61.336, 69.580 |
| Unit cell angles | 90.00, 93.03, 90.00 |
Refinement procedure
| Resolution | 40.074 - 1.100 |
| R-factor | 0.1317 |
| Rwork | 0.132 |
| R-free | 0.13870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mqo |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.358 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.140 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.090 | 0.190 |
| Number of reflections | 89049 | |
| <I/σ(I)> | 18.05 | 4.97 |
| Completeness [%] | 99.0 | 92.5 |
| Redundancy | 4 | 3.2 |
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. |
