4ZJ3
Crystal structure of cephalexin bound acyl-enzyme intermediate of Val216AcrF mutant TEM1 beta-lactamase from Escherichia coli: E166N and V216AcrF mutant.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-04-04 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.127 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.290, 47.025, 128.309 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.700 |
| R-factor | 0.15566 |
| Rwork | 0.154 |
| R-free | 0.18838 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1btl |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.922 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.930 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.112 | 0.812 |
| Number of reflections | 31711 | |
| <I/σ(I)> | 15.2 | 2.5 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 7.1 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 295 | 0.1M 2-(N-morpholino) ethanesulfonic acid (MES) pH 6.5, 15% PEG 20.000 and 15% PEG 550MME |
