1KR3
Crystal Structure of the Metallo beta-Lactamase from Bacteroides fragilis (CfiA) in Complex with the Tricyclic Inhibitor SB-236050.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | SIEMENS |
| Temperature [K] | 298 |
| Detector technology | AREA DETECTOR |
| Collection date | 1997-11-01 |
| Detector | SIEMENS |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 1 |
| Unit cell lengths | 41.800, 44.200, 58.500 |
| Unit cell angles | 92.80, 95.30, 98.00 |
Refinement procedure
| Resolution | 50.000 * - 2.500 |
| R-factor | 0.152 |
| Rwork | 0.152 |
| R-free | 0.23200 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | native CfiA (1ZNB) |
| RMSD bond length | 0.020 * |
| RMSD bond angle | 25.100 * |
| Data reduction software | X-GEN |
| Data scaling software | X-GEN |
| Phasing software | AMoRE |
| Refinement software | CNX (2000.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 * | 2.660 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.092 | 0.230 |
| Number of reflections | 10526 * | |
| <I/σ(I)> | 9.3 | 2.5 |
| Completeness [%] | 73.7 * | 58 * |
| Redundancy | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 * | 298 | 32% PEG1000, 0.1M MES, 10microM ZnCl2, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 14 (mg/ml) | |
| 2 | 1 | drop | HEPES | 20 (mM) | pH7.5 |
| 3 | 1 | reservoir | PEG1000 | 32 (%) | |
| 4 | 1 | reservoir | MES | 0.1 (M) | |
| 5 | 1 | reservoir | 10000 (mM) | pH6.0 |
