5A91
15K X-ray ligand free: 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 QUANTUM 315r |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 72.398, 72.398, 97.198 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.199 - 1.200 |
R-factor | 0.1304 |
Rwork | 0.129 |
R-free | 0.15050 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.011 |
RMSD bond angle | 1.492 |
Data reduction software | XDS |
Data scaling software | XDS |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.410 | 1.260 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.073 | 0.340 |
Rpim | 0.029 | 0.137 |
Number of reflections | 86849 | |
<I/σ(I)> | 8.4 | 2.5 |
Completeness [%] | 96.9 | |
Redundancy | 5.8 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 293 | 300 ul of a 10 mg/ml protein concentration in a solution containing 2.0 M ammonium sulfate and 0.1 M sodium citrate (pH 6.1) prepared in D 2 O. |