4MBH
Penam sulfone PSR-3-226 bound to E166A variant of SHV-1 beta-lactamase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-01-27 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.538, 55.259, 83.819 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.340 - 1.220 |
| R-factor | 0.13795 |
| Rwork | 0.137 |
| R-free | 0.16094 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.699 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.340 | 1.250 |
| High resolution limit [Å] | 1.220 | 1.218 |
| Rmerge | 0.039 | 0.199 |
| Number of reflections | 65684 | |
| <I/σ(I)> | 22 | 6.2 |
| Completeness [%] | 99.6 | 99 |
| Redundancy | 3.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 21-30% PEG 6000, 0.1M HEPES. 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
