4GD6
SHV-1 beta-lactamase in complex with penam sulfone SA1-204
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 | 2007-06-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.081 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.639, 55.576, 83.351 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.680 - 1.530 |
R-factor | 0.1694 |
Rwork | 0.168 |
R-free | 0.19407 |
Structure solution method | isomorphous replacement |
RMSD bond length | 0.009 |
RMSD bond angle | 1.306 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.680 | 1.570 |
High resolution limit [Å] | 1.530 | 1.530 |
Rmerge | 0.092 | 0.291 |
Number of reflections | 32972 | |
<I/σ(I)> | 39.4 | 3.8 |
Completeness [%] | 97.8 | 84.9 |
Redundancy | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 25% PEG 6000, 100mM HEPES pH 7.0, 0.56mM Cymal-6, VAPOR DIFFUSION, SITTING DROP, temperature 293K |