6KXI
Crystal Structure Of NDM-1 Metallo-beta-lactamase In Complex With Inhibitor NO9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
Synchrotron site | Photon Factory |
Beamline | AR-NE3A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-04-23 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.550, 73.660, 77.750 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.624 - 1.380 |
Rwork | 0.136 |
R-free | 0.15730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eyb |
RMSD bond length | 0.019 |
RMSD bond angle | 1.569 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.624 | 1.450 |
High resolution limit [Å] | 1.380 | 1.380 |
Rmerge | 0.108 | 0.205 |
Number of reflections | 83907 | 12092 |
<I/σ(I)> | 16.9 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 12 | 12.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M Ammonium Sulfate, 0.1M Bis-Tris [pH 6.1], 25% PEG 3350 |