4GD8
SHV-1 beta-lactamase in complex with penam sulfone SA3-53
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-04-24 |
Detector | NOIR-1 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.394, 55.460, 83.649 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.890 - 1.600 |
R-factor | 0.19993 |
Rwork | 0.198 |
R-free | 0.24200 |
Structure solution method | Isomorphous replacement |
RMSD bond length | 0.017 |
RMSD bond angle | 1.741 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.890 | 1.640 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.070 | 0.280 |
Number of reflections | 29342 | |
<I/σ(I)> | 8.3 | 2.5 |
Completeness [%] | 99.6 | 99.5 |
Redundancy | 3.5 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 25% PEG 6000, 100mM HEPES pH7.0, 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K |