5UJO
X-Ray Crystal Structure of Ruthenocenyl-7-Aminodesacetoxycephalosporanic Acid Covalent Acyl-Enyzme 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 | 2016-04-15 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.961, 107.351, 47.956 |
| Unit cell angles | 90.00, 101.36, 90.00 |
Refinement procedure
| Resolution | 53.680 - 1.350 |
| R-factor | 0.12664 |
| Rwork | 0.125 |
| R-free | 0.15022 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4xxr |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.813 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.680 | 1.370 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Number of reflections | 96803 | |
| <I/σ(I)> | 27.07 | 5.86 |
| Completeness [%] | 99.4 | 97.1 |
| Redundancy | 3.7 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.9 | 293.15 | potassium phosphate |
