5ZH1
Crystal structure of NDM-1 at pH7.5 (Imidazole) with 2 molecules per asymmetric unit
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-07-05 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.93924 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.540, 73.619, 66.055 |
Unit cell angles | 90.00, 97.88, 90.00 |
Refinement procedure
Resolution | 32.750 - 1.050 |
R-factor | 0.1277 |
Rwork | 0.127 |
R-free | 0.14650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3Q6X |
RMSD bond length | 0.007 |
RMSD bond angle | 1.247 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.090 |
High resolution limit [Å] | 1.050 | 2.260 | 1.050 |
Rmerge | 0.065 | 0.044 | 0.495 |
Total number of observations | 1268191 | ||
Number of reflections | 168917 | 17325 | 16230 |
<I/σ(I)> | 10.1 | ||
Completeness [%] | 94.8 | 96 | 91.7 |
Redundancy | 7.5 | 7.5 | 7.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.1M imidazole pH7.5, 20% PEG 3350 |