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 |