6VNU
X-ray Crystal Structure of Ruthenocenyl-7-Aminocephalosporanic Acid Covalent Acyl-Enzyme 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 | PIXEL |
| Collection date | 2018-03-18 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.152, 106.894, 47.908 |
| Unit cell angles | 90.00, 101.68, 90.00 |
Refinement procedure
| Resolution | 34.160 - 1.470 |
| R-factor | 0.1752 |
| Rwork | 0.173 |
| R-free | 0.21810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4xxr |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.737 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.447 | 1.510 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.065 | 0.452 |
| Number of reflections | 60469 | 3481 |
| <I/σ(I)> | 14.46 | 2.06 |
| Completeness [%] | 80.7 | 93.7 |
| Redundancy | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.9 | 293.15 | Potassium Phosphate |
