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. |
