5VFD
Diazabicyclooctenone ETX2514 bound to Class D beta lactamase OXA-24 from A. baumannii
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ DW |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2011-06-06 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 102.680, 102.680, 84.770 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.340 - 1.930 |
| R-factor | 0.18 |
| Rwork | 0.179 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2jc7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 102.680 | 2.030 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.081 | 0.488 |
| Rpim | 0.032 | 0.189 |
| Number of reflections | 33764 | 3993 |
| <I/σ(I)> | 23.1 | 4 |
| Completeness [%] | 96.9 | 80.9 |
| Redundancy | 13 | 7.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | Crystallization was achieved using 6 mg/mL of enzyme in 3 mg/mL of compound in 01. MES buffer (pH 6.0) containing 2.4 M (NH4)2SO4 as the precipitant solution |
