6TGD
Crystal structure of NDM-1 in complex with triazole-based inhibitor OP31
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-25 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1.001 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 69.678, 73.665, 77.501 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.420 - 1.330 |
R-factor | 0.1865 |
Rwork | 0.185 |
R-free | 0.20730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ibv |
RMSD bond length | 0.010 |
RMSD bond angle | 1.789 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.420 | 1.380 |
High resolution limit [Å] | 1.330 | 1.330 |
Rmerge | 0.040 | 0.251 |
Number of reflections | 89075 | 8196 |
<I/σ(I)> | 10.3 | 2.1 |
Completeness [%] | 97.4 | 93.8 |
Redundancy | 1.9 | |
CC(1/2) | 0.999 | 0.714 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.3 M MgCl2 exahydrate; 0.3 M CaCl2 dihydrate; 25% w/v PEG 3350; 25% w/v MPD; 20% v/v PEG 1000; 0.1 M MES/IMIDAZOLE pH 6.5 |