5A93
293K Joint X-ray Neutron 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 | ROTATING ANODE |
Source details | RIGAKU FR-E DW |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Collection date | 2010-04-05 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 73.315, 73.315, 98.870 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 15.030 - 2.200 |
R-factor | 0.218 |
Rwork | 0.217 |
R-free | 0.23630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xr0 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.248 |
Data reduction software | Mantid |
Data scaling software | Mantid |
Phasing software | CNS |
Refinement software | PHENIX ((PHENIX.REFINE: 1.9_1692)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.500 | 2.280 | 1.680 |
High resolution limit [Å] | 1.600 | 2.200 | 1.600 |
Rmerge | 0.077 | 0.252 | 0.297 |
Number of reflections | 41094 | ||
<I/σ(I)> | 6.1 | 3.9 | 2.8 |
Completeness [%] | 99.5 | 49.7 | 97.6 |
Redundancy | 6.8 | 2.2 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.9 | |||
2 | 6.1 |