1N9B
Ultrahigh resolution structure of a class A beta-lactamase: On the mechanism and specificity of the extended-spectrum SHV-2 enzyme
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F1 |
| Synchrotron site | CHESS |
| Beamline | F1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-03-24 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.948 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.740, 55.580, 83.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 0.900 |
| R-factor | 0.125 |
| Rwork | 0.125 |
| R-free | 0.15000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1shv |
| RMSD bond length | 0.017 |
| RMSD bond angle | 0.036 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 0.950 |
| High resolution limit [Å] | 0.900 | 0.910 * |
| Rmerge | 0.081 * | 0.526 * |
| Total number of observations | 827345 * | |
| Number of reflections | 161543 * | 20721 * |
| <I/σ(I)> | 8.4 | 2.1 |
| Completeness [%] | 97.0 * | 84.7 * |
| Redundancy | 5 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 7 | 293 | PEG 6000, HEPES, CYMAL-6, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 2 (mg/ml) | |
| 2 | 1 | drop | Cymal-6 detergent | 0.56 (mM) | |
| 3 | 1 | drop | PEG6000 | 15 (%(w/v)) | |
| 4 | 1 | drop | HEPES | 50 (mM) | pH7.0 |
| 5 | 1 | reservoir | PEG | 30 (%) | |
| 6 | 1 | reservoir | HEPES | 100 (mM) |
