5A92
15K X-ray structure with Cefotaxime: Exploring the Mechanism of beta- Lactam Ring Protonation in the Class A beta-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 15 |
Detector technology | CCD |
Detector | ADSC CCD |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 72.547, 72.547, 98.195 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.414 - 1.050 |
R-factor | 0.1344 |
Rwork | 0.133 |
R-free | 0.15430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.701 |
Data reduction software | XDS |
Data scaling software | XDS |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.680 | 1.110 |
High resolution limit [Å] | 1.050 | 1.050 |
Rmerge | 0.080 | 0.480 |
Number of reflections | 138609 | |
<I/σ(I)> | 8 | 1.8 |
Completeness [%] | 99.5 | 100 |
Redundancy | 5.4 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.1 | pH 6.1 |