4OQG
Crystal structure of TEM-1 beta-lactamase in complex with boron-based inhibitor EC25
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 81.690, 81.690, 497.920 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.810 - 2.400 |
| R-factor | 0.206 |
| Rwork | 0.203 |
| R-free | 0.26400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zg4 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.797 |
| 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] | 45.810 | 2.500 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 65358 | |
| <I/σ(I)> | 14.64 | 3 |
| Completeness [%] | 96.4 | 97.8 |
| Redundancy | 5.06 | 4.66 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 293 | 6% PEG 8000, 100 mM MES buffer, 200mM Ca(OAc)2 and 50 M NaF, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
