5G18
Direct Observation of Active-site Protonation States in a Class A beta lactamase with a monobactam substrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 15 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 72.445, 72.445, 97.611 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.537 - 1.100 |
R-factor | 0.125 |
Rwork | 0.124 |
R-free | 0.14050 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.007 |
RMSD bond angle | 1.172 |
Data reduction software | XDS |
Data scaling software | XDS |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.500 | 1.160 |
High resolution limit [Å] | 1.100 | 1.100 |
Rmerge | 0.070 | 0.360 |
Number of reflections | 113081 | |
<I/σ(I)> | 9.3 | 2.4 |
Completeness [%] | 94.0 | 95.6 |
Redundancy | 6.4 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.1 | pH 6.1 |