4HKY
New Delhi Metallo-beta-Lactamase-1, Complexed with Cd and Faropenem
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 | 2012-08-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97934 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 145.627, 39.324, 75.370 |
| Unit cell angles | 90.00, 99.96, 90.00 |
Refinement procedure
| Resolution | 37.117 - 2.004 |
| R-factor | 0.2066 |
| Rwork | 0.204 |
| R-free | 0.25120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3QX6 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.739 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1161)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 28649 | |
| <I/σ(I)> | 8.7 | 2.3 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 289 | 0.2 M ammonium sulfate, 0.1 M Bis-Tris pH 5.5, 25 % PEG 3350, 5 mM CdCl2,10 mM faropenum, temperature 289K |
