4MBF
Crystal structure of Penam sulfone PSR-4-157 bound to 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 | 2010-04-17 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.517, 55.197, 84.042 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.710 - 1.540 |
| R-factor | 0.16829 |
| Rwork | 0.167 |
| R-free | 0.19598 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.492 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.710 | 1.580 |
| High resolution limit [Å] | 1.540 | 1.540 |
| Rmerge | 0.051 | 0.374 |
| Number of reflections | 32086 | |
| <I/σ(I)> | 20.8 | 2.6 |
| Completeness [%] | 97.1 | 90.2 |
| Redundancy | 3.4 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 21-30% PEG 6000, 0.1M HEPES buffer, 0.56mM Cymal-6, pH 6.8-7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
