6LJ1
Crystal structure of NDM-1 in complex with D-captopril derivative wss02127 monomer
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-05-22 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97891 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.795, 59.210, 42.041 |
Unit cell angles | 90.00, 93.41, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.151 |
R-factor | 0.1408 |
Rwork | 0.140 |
R-free | 0.16040 |
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 | 0.056 | 0.026 | 0.795 |
Rmeas | 0.062 | 0.028 | 0.890 |
Rpim | 0.026 | 0.011 | 0.388 |
Total number of observations | 362094 | ||
Number of reflections | 68710 | 7099 | 6453 |
<I/σ(I)> | 9.3 | ||
Completeness [%] | 97.2 | 98.9 | 91.6 |
Redundancy | 5.3 | 5.6 | 4.3 |
CC(1/2) | 0.996 | 0.729 |
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 |