4HL2
New Delhi Metallo-beta-Lactamase-1 1.05 A structure Complexed with Hydrolyzed Ampicillin
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 | 2011-08-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.5166 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.190, 79.171, 134.473 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 17.561 - 1.050 |
| R-factor | 0.134 |
| Rwork | 0.133 |
| R-free | 0.15700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3Q6X |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.808 |
| 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 | 1.060 |
| High resolution limit [Å] | 1.050 | 1.050 |
| Number of reflections | 185255 | |
| <I/σ(I)> | 6.4 | 0.871 |
| Completeness [%] | 94.9 | 88.9 |
| Redundancy | 5.5 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 289 | 0.2 M ammonium sulphate, 0.1 M Bis-Tris pH 5.5, 25 %(w/v) PEG 3350, 100 mM ampicillin, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
