6LJ6
Crystal structure of NDM-1 in complex with D-captopril derivative wss05008
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL18U1 |
Synchrotron site | SSRF |
Beamline | BL18U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-01-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97853 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.637, 59.765, 42.050 |
Unit cell angles | 90.00, 98.38, 90.00 |
Refinement procedure
Resolution | 27.980 - 1.270 |
R-factor | 0.1432 |
Rwork | 0.142 |
R-free | 0.16590 |
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 | 1.320 |
High resolution limit [Å] | 1.270 | 2.740 | 1.270 |
Rmerge | 0.064 | 0.052 | 0.652 |
Rmeas | 0.070 | 0.056 | 0.710 |
Rpim | 0.027 | 0.022 | 0.277 |
Total number of observations | 352006 | ||
Number of reflections | 53925 | 5488 | 5339 |
<I/σ(I)> | 10.7 | ||
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 6.5 | 6.6 | 6.4 |
CC(1/2) | 0.996 | 0.864 |
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 |