6LJ4
Crystal structure of NDM-1 in complex with D-captopril derivative wss04146
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 | 2018-11-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97894 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.732, 60.054, 42.330 |
Unit cell angles | 90.00, 98.06, 90.00 |
Refinement procedure
Resolution | 24.290 - 1.150 |
R-factor | 0.1535 |
Rwork | 0.152 |
R-free | 0.17710 |
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 | 1.190 |
High resolution limit [Å] | 1.150 | 2.480 | 1.150 |
Rmerge | 0.068 | 0.046 | 0.766 |
Rmeas | 0.075 | 0.051 | 0.867 |
Rpim | 0.030 | 0.021 | 0.400 |
Total number of observations | 439120 | ||
Number of reflections | 70295 | 6942 | 5713 |
<I/σ(I)> | 11.3 | ||
Completeness [%] | 96.0 | 93.2 | 78.4 |
Redundancy | 6.2 | 5.7 | 4.5 |
CC(1/2) | 0.997 | 0.726 |
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 |