6LIZ
Crystal structure of NDM-1 in complex with D-captopril derivative wss02120
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-05-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97891 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.741, 59.953, 42.264 |
Unit cell angles | 90.00, 98.51, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.050 |
R-factor | 0.172 |
Rwork | 0.171 |
R-free | 0.18700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5xp6 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.13) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.090 |
High resolution limit [Å] | 1.050 | 2.260 | 1.050 |
Rmerge | 0.039 | 0.024 | 0.813 |
Rmeas | 0.042 | 0.026 | 0.894 |
Rpim | 0.016 | 0.010 | 0.367 |
Number of reflections | 92447 | 9654 | 8803 |
<I/σ(I)> | 11.5 | ||
Completeness [%] | 96.3 | 98.9 | 92.1 |
Redundancy | 6.4 | 6.9 | 5.3 |
CC(1/2) | 0.996 | 0.771 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 295 | 0.1M Bis-Tris pH5.5, 15% PEG 3350, 20mM L-proline |