3MXS
SHV-1 beta-lactamase complex with compound 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.703, 55.479, 83.159 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.210 - 1.240 |
| R-factor | 0.17186 |
| Rwork | 0.171 |
| R-free | 0.19374 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1vm1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.431 |
| 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] | 50.000 | 1.280 |
| High resolution limit [Å] | 1.240 | 1.240 |
| Rmerge | 0.048 | 0.240 |
| Number of reflections | 64837 | |
| <I/σ(I)> | 19.7 | 3.8 |
| Completeness [%] | 36.9 | 95.8 |
| Redundancy | 2.8 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 20-30% PEG 6000, 0.1M HEPES, 0.56Mm Cymal-6, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K |
