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 |
