5HH4
Crystal structure of metallo-beta-lactamase IMP-1 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 21 21 21 |
Unit cell lengths | 48.943, 78.309, 260.545 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.158 - 2.000 |
R-factor | 0.1733 |
Rwork | 0.172 |
R-free | 0.20570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ddk |
RMSD bond length | 0.009 |
RMSD bond angle | 1.167 |
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] | 67.120 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.191 | 0.804 |
Number of reflections | 68602 | |
<I/σ(I)> | 8.5 | 3.2 |
Completeness [%] | 99.7 | 99.8 |
Redundancy | 10.2 | 10.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.1 M sodium cacodylate pH 6.0, 0.2 M sodium acetate, 25% PEG 8000. 1ul protein (25 mg/ml) mixed with 1ul reagent |