9V4A
Crystal Structure of Xeruborbactam (QPX7728) in complex with SME-1 class A carbapenemase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-11 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.266, 50.505, 60.484 |
| Unit cell angles | 90.00, 98.53, 90.00 |
Refinement procedure
| Resolution | 25.747 - 2.400 |
| Rwork | 0.177 |
| R-free | 0.26940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.995 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.747 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.124 | |
| Number of reflections | 8582 | 866 |
| <I/σ(I)> | 14.4 | |
| Completeness [%] | 99.9 | |
| Redundancy | 8.6 | |
| CC(1/2) | 0.996 | 0.933 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Lithium Chloride, 20 % PEG 4000 |
