2H5S
SA2-13 penam sulfone complexed to wt SHV-1 beta-lactamase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-07-17 |
Detector | CCD |
Wavelength(s) | 1.0332 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.810, 55.220, 84.430 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.220 - 1.280 |
R-factor | 0.154 |
Rwork | 0.154 |
R-free | 0.16700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1rcj |
RMSD bond length | 0.008 |
RMSD bond angle | 1.500 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.220 | 1.330 |
High resolution limit [Å] | 1.280 | 1.280 |
Number of reflections | 59323 | |
<I/σ(I)> | 41.5 | |
Completeness [%] | 97.7 | 96.5 |
Redundancy | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 30%PEG6000, 0.1M HEPES, 0.56 mM cymal-6, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 298K |