9R8F
CTX-M-14 complexes with 3D Boron Heterocycles synthetized via EnT Catalysis
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-04-09 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.03319 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 41.540, 41.540, 231.300 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.550 - 1.400 |
| R-factor | 0.1931 |
| Rwork | 0.193 |
| R-free | 0.21380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.785 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21_5207: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.300 | 10.000 | 1.490 |
| High resolution limit [Å] | 1.310 | 3.910 | 1.390 |
| Rmerge | 0.028 | 0.015 | 0.578 |
| Rmeas | 0.038 | 0.021 | 0.801 |
| Number of reflections | 104115 | 2724 | 11059 |
| <I/σ(I)> | 8.05 | ||
| Completeness [%] | 97.1 | ||
| Redundancy | 9.25 | ||
| CC(1/2) | 0.999 | 0.999 | 0.593 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | See methods part in the publication |
