6LJ2
Crystal structure of NDM-1 in complex with heterodimer of D-captopril derivative wss02127 stereoisomer
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 | 41.799, 60.296, 42.426 |
Unit cell angles | 90.00, 98.07, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.350 |
R-factor | 0.1535 |
Rwork | 0.152 |
R-free | 0.18850 |
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 | 1.400 |
High resolution limit [Å] | 1.350 | 2.910 | 1.350 |
Rmerge | 0.046 | 0.016 | 0.746 |
Rmeas | 0.050 | 0.017 | 0.814 |
Rpim | 0.019 | 0.007 | 0.321 |
Number of reflections | 43712 | 4355 | 4363 |
<I/σ(I)> | 11.1 | ||
Completeness [%] | 95.5 | 93.3 | 96.1 |
Redundancy | 6.3 | 6.5 | 6.3 |
CC(1/2) | 0.996 | 0.791 |
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 |