4XXR
Atomic Resolution X-Ray Crystal Structure of a Ruthenocene Conjugated Beta-Lactam Antibiotic in Complex with CTX-M-14 E166A Beta-Lactamase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-25 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.899, 106.775, 47.903 |
| Unit cell angles | 90.00, 101.87, 90.00 |
Refinement procedure
| Resolution | 46.920 - 1.180 |
| R-factor | 0.12633 |
| Rwork | 0.125 |
| R-free | 0.15287 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2p74 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.383 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.200 |
| High resolution limit [Å] | 1.180 | 1.180 |
| Rmerge | 0.054 | 0.289 |
| Number of reflections | 141750 | |
| <I/σ(I)> | 16.54 | 3.15 |
| Completeness [%] | 98.3 | 85.9 |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.9 | 293.15 | potassium phosphate |
