4U4L
Crystal structure of the metallo-beta-lactamase NDM-1 in complex with a bisthiazolidine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-10-17 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.570, 69.023, 69.646 |
| Unit cell angles | 87.39, 88.21, 76.75 |
Refinement procedure
| Resolution | 27.881 - 1.900 |
| R-factor | 0.1555 |
| Rwork | 0.154 |
| R-free | 0.18160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3spu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.179 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.470 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.045 | 0.195 |
| Number of reflections | 62122 | |
| <I/σ(I)> | 17.4 | 5.4 |
| Completeness [%] | 93.5 | 91 |
| Redundancy | 2.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M MES pH 6.5, 25 %(w/v) PEG 2000 monomethyl ether |
