4DE0
CTX-M-9 class A beta-lactamase complexed with compound 16
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02-26 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.67019 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.192, 106.565, 47.669 |
| Unit cell angles | 90.00, 101.72, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.120 |
| R-factor | 0.1355 |
| Rwork | 0.134 |
| R-free | 0.16640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g35 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.482 |
| 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 | 1.140 |
| High resolution limit [Å] | 1.120 | 3.040 | 1.120 |
| Rmerge | 0.057 | 0.033 | 0.486 |
| Number of reflections | 158174 | ||
| <I/σ(I)> | 14.7 | ||
| Completeness [%] | 93.3 | 98.9 | 84 |
| Redundancy | 3.6 | 3.8 | 3.5 |
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 |
