4RL2
Structural and mechanistic insights into NDM-1 catalyzed hydrolysis of cephalosporins
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-02-18 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.620, 77.570, 132.310 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.785 - 2.008 |
| R-factor | 0.1486 |
| Rwork | 0.146 |
| R-free | 0.19260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3Q6X |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.111 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASES |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.785 | 2.120 |
| High resolution limit [Å] | 2.008 | 2.008 |
| Number of reflections | 26843 | |
| Completeness [%] | 99.4 | 92.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 295 | 28% (w/v) PEG3350, 0.1 M Bis-Tris, pH 5.8 and 0.2 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
