3GRJ
AmpC beta-lactamase in complex with Fragment-based Inhibitor
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] | 100 |
Detector technology | CCD |
Collection date | 2008-06-21 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 117.508, 76.811, 98.005 |
Unit cell angles | 90.00, 116.66, 90.00 |
Refinement procedure
Resolution | 45.270 - 2.490 |
R-factor | 0.196 |
Rwork | 0.193 |
R-free | 0.25200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ke4 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.409 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
High resolution limit [Å] | 2.400 | 5.170 | 2.400 |
Rmerge | 0.133 | 0.086 | 0.524 |
Number of reflections | 30971 | ||
Completeness [%] | 99.6 | 99.8 | 96.8 |
Redundancy | 3.6 | 3.7 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 294 | 400 mM KPi at pH 8.5 with 25% PEG 3350, at 294K, VAPOR DIFFUSION, HANGING DROP |