5HH6
Crystal structure of B3 metallo-beta-lactamase L1 in complex with a phosphonate-based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96862 |
| Spacegroup name | P 64 2 2 |
| Unit cell lengths | 105.347, 105.347, 98.835 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.480 - 1.800 |
| R-factor | 0.1595 |
| Rwork | 0.158 |
| R-free | 0.18790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sml |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.039 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.480 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.116 | 1.419 |
| Number of reflections | 30533 | |
| <I/σ(I)> | 25.9 | 3.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 38.9 | 40.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 100 mM Hepes pH 7.75, 2.0 M ammonium sulphate, 1.5% PEG400. 1 ul protein (15 mg/ml) mixed with 1 ul reservoir. |
