3OPR
ESBL R164H mutant of SHV-1 beta-lactamase complexed to SA2-13
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-10-30 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.430, 55.467, 82.924 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.100 - 1.650 |
R-factor | 0.16161 |
Rwork | 0.159 |
R-free | 0.21054 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.326 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.710 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.075 | 0.227 |
Number of reflections | 26947 | |
<I/σ(I)> | 17.7 | |
Completeness [%] | 95.6 | 70.3 |
Redundancy | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 21-30% PEG6000, 0.5mM cymal-6, 100mM HEPES buffer, pH 6.6-7.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K |