3ZR9
Structure of New Delhi Metallo-Beta-lactamase 1 (NDM-1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-05-14 |
Detector | ADSC CCD |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 120.300, 120.300, 88.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.560 - 1.910 |
R-factor | 0.1815 |
Rwork | 0.180 |
R-free | 0.20956 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2whg |
RMSD bond length | 0.019 |
RMSD bond angle | 1.577 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.790 | 1.960 |
High resolution limit [Å] | 1.910 | 1.910 |
Rmerge | 0.070 | 0.760 |
Number of reflections | 25258 | |
<I/σ(I)> | 26.3 | 3.3 |
Completeness [%] | 99.8 | 97.6 |
Redundancy | 13.3 | 12.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 5 MM COCL2, 5 MM NICL2, 5 MM MGCL2, 5 MM CDCL2, 100 MM HEPES PH 7.5, 12% (W/V) PEG 3350. |