4DDS
CTX-M-9 class A beta-lactamase complexed with compound 11
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 | 45.245, 106.941, 47.681 |
| Unit cell angles | 90.00, 100.97, 90.00 |
Refinement procedure
| Resolution | 25.260 - 1.360 |
| R-factor | 0.1579 |
| Rwork | 0.156 |
| R-free | 0.19860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g35 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.380 |
| 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 | 1.380 |
| High resolution limit [Å] | 1.360 | 3.690 | 1.360 |
| Rmerge | 0.056 | 0.032 | 0.552 |
| Number of reflections | 87996 | ||
| <I/σ(I)> | 18.2 | ||
| Completeness [%] | 92.5 | 98.4 | 78.2 |
| Redundancy | 3.7 | 3.8 | 3.4 |
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 |
