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 |