6LJ5
Crystal structure of NDM-1 in complex with D-captopril derivative wss04145
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 | 41.785, 60.015, 42.321 |
Unit cell angles | 90.00, 98.48, 90.00 |
Refinement procedure
Resolution | 24.390 - 1.260 |
R-factor | 0.1368 |
Rwork | 0.135 |
R-free | 0.16640 |
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 | 1.310 |
High resolution limit [Å] | 1.260 | 2.710 | 1.260 |
Rmerge | 0.061 | 0.040 | 0.795 |
Rmeas | 0.066 | 0.044 | 0.865 |
Rpim | 0.026 | 0.017 | 0.335 |
Total number of observations | 352156 | ||
Number of reflections | 53699 | 5461 | 5561 |
<I/σ(I)> | 12 | ||
Completeness [%] | 96.3 | 96.1 | 99.5 |
Redundancy | 6.6 | 6.2 | 6.6 |
CC(1/2) | 0.999 | 0.831 |
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 |