4LV1
AmpC beta-lactamase in complex with [1-(3-chlorophenyl)-1H-pyrazol-4-yl] boronic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2012-09-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.11587 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 118.580, 77.540, 97.640 |
Unit cell angles | 90.00, 116.46, 90.00 |
Refinement procedure
Resolution | 45.549 - 1.740 |
R-factor | 0.1712 |
Rwork | 0.170 |
R-free | 0.19530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ke4 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.498 |
Data scaling software | XSCALE |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.790 | |
High resolution limit [Å] | 1.740 | 7.780 | 1.740 |
Rmerge | 0.041 | 0.014 | 0.531 |
Number of reflections | 81119 | 949 | 5950 |
<I/σ(I)> | 20.57 | 62.76 | 2.37 |
Completeness [%] | 99.7 | 98.4 | 99.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 293 | 1.7 M POTASSIUM PHOSPHATE, pH 8.8, vapor diffusion, hanging drop, temperature 293K |