4OQ0
Crystal structure of stabilized TEM-1 beta-lactamase variant v.13 carrying R164S/G238S mutation in complex with boron-based inhibitor EC25
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 152.760, 46.180, 34.470 |
| Unit cell angles | 90.00, 92.72, 90.00 |
Refinement procedure
| Resolution | 26.200 - 1.420 |
| R-factor | 0.1 |
| Rwork | 0.098 |
| R-free | 0.13800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.044 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.200 | 1.600 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Number of reflections | 42706 | |
| <I/σ(I)> | 27.63 | 10.86 |
| Completeness [%] | 89.5 | |
| Redundancy | 5.62 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 293 | 9% (wt/vol) polyethylene glycol (PEG) 8000, 100 mM MES, and 200mM Ca(OAc)2, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
