4H0D
New Delhi Metallo-beta-Lactamase-1 Complexed with Mn from Klebsiella pneumoniae
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-10-09 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97924 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.101, 78.606, 133.711 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.771 - 1.498 |
| R-factor | 0.122 |
| Rwork | 0.120 |
| R-free | 0.15800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.132 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.530 |
| High resolution limit [Å] | 1.498 | 1.500 |
| Number of reflections | 67113 | |
| <I/σ(I)> | 9.3 | 2.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.8 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | 0.2 M sodium chloride, 0.1 M HEPES pH 7.5, 25 % w/v Polyethylene glycol 3,350, 10 mM manganese chloride, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
