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 |
