8R5T
Crystal structure of NDM-1 in complex with benzobisheterocycle compound 14.
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 | 2019-10-22 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.87 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.100, 73.768, 77.647 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.356 - 1.580 |
R-factor | 0.1711 |
Rwork | 0.169 |
R-free | 0.21270 |
Structure solution method | FOURIER SYNTHESIS |
Data reduction software | xia2 |
Data scaling software | Aimless |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.050 | 1.610 |
High resolution limit [Å] | 1.580 | 1.580 |
Rpim | 0.032 | 0.586 |
Number of reflections | 55898 | 2738 |
<I/σ(I)> | 13.4 | 1.6 |
Completeness [%] | 100.0 | |
Redundancy | 13.6 | |
CC(1/2) | 0.999 | 0.668 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 292 | 0.1M bis-tris pH 5.8, 32% PEG 3350, 0.15M (NH4)2SO4 |