4LV3
AmpC beta-lactamase in complex with (3,5-di-tert-butylphenyl) 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 | 2012-10-31 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.11587 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 118.550, 76.790, 98.080 |
Unit cell angles | 90.00, 115.72, 90.00 |
Refinement procedure
Resolution | 44.181 - 1.420 |
R-factor | 0.179 |
Rwork | 0.178 |
R-free | 0.19240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ke4 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.462 |
Data scaling software | XSCALE |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.460 | |
High resolution limit [Å] | 1.420 | 6.350 | 1.420 |
Rmerge | 0.035 | 0.020 | 0.421 |
Number of reflections | 144020 | 1519 | 10324 |
<I/σ(I)> | 21.72 | 51.53 | 3.47 |
Completeness [%] | 96.5 | 86.5 | 93.9 |
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 |