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 |