5A90
100K Neutron 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
| Source type | NUCLEAR REACTOR |
| Source details | FRM II BEAMLINE BIODIFF |
| Synchrotron site | FRM II |
| Beamline | BIODIFF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 73.238, 73.238, 98.534 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.908 - 1.700 |
| R-factor | 0.1937 |
| Rwork | 0.192 |
| R-free | 0.22650 |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.958 |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.740 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.190 | 0.626 |
| Number of reflections | 30302 | |
| <I/σ(I)> | 1.8 | |
| Completeness [%] | 88.4 | 76.8 |
| Redundancy | 3.9 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.1 | pH 6.1 |
