4DE3
CTX-M-9 class A beta-lactamase complexed with compound 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-21 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.174, 107.188, 47.487 |
| Unit cell angles | 90.00, 100.38, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.440 |
| R-factor | 0.165 |
| Rwork | 0.163 |
| R-free | 0.20620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g35 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.555 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC (5.5.0109) |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.460 |
| High resolution limit [Å] | 1.440 | 3.910 | 1.440 |
| Rmerge | 0.063 | 0.048 | 0.434 |
| Number of reflections | 75901 | ||
| <I/σ(I)> | 12.9 | ||
| Completeness [%] | 95.0 | 96.1 | 83.7 |
| Redundancy | 2.5 | 2.5 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 292 | Potassium Phosphate, pH 8.5, vapor diffusion, hanging drop, temperature 292K |
