1ONG
SHV-1 beta-lactamase with a penem inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE A1 |
Synchrotron site | CHESS |
Beamline | A1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2000-04-28 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.9349 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.555, 55.183, 85.315 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.100 |
R-factor | 0.1414 |
Rwork | 0.141 |
R-free | 0.18600 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1shv |
RMSD bond length | 0.014 |
RMSD bond angle | 0.032 |
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 | 1.140 |
High resolution limit [Å] | 1.100 | 1.100 |
Rmerge | 0.109 | 0.374 * |
Total number of observations | 1019910 * | |
Number of reflections | 87983 | 6959 * |
<I/σ(I)> | 14.5 | 3.3 |
Completeness [%] | 92.6 | 74.2 |
Redundancy | 11.6 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion * | 7 | 293 | 15% PEG-6000, 50 mM HEPES, 0.56 mM CYMAL-6, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 1.5 (mg/ml) | |
2 | 1 | drop | Cymal-6 | 0.6 (mM) | |
3 | 1 | drop | PEG6000 | 15 (%) | |
4 | 1 | drop | HEPES | 50 (mM) | pH7.0 |
5 | 1 | reservoir | PEG | 30 (%) | |
6 | 1 | reservoir | HEPES | 100 (mM) |