4JXV
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a non-covalent inhibitor 3-{[2-(4-CARBOXYPHENYL)ETHYL]SULFAMOYL}THIOPHENE-2-CARBOXYLIC ACID (compound 5)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-07-19 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.656, 77.162, 97.651 |
| Unit cell angles | 90.00, 115.36, 90.00 |
Refinement procedure
| Resolution | 27.840 - 1.760 |
| R-factor | 0.1988 |
| Rwork | 0.197 |
| R-free | 0.23215 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.010 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.820 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.046 | 0.213 |
| Number of reflections | 239983 | |
| <I/σ(I)> | 23.2 | |
| Completeness [%] | 88.7 | 86.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.7 | 296 | 1.7 M potassium phosphate, 3.5 mg/mL AmpC, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 296K |
