8CNE
Pa.FabF-C164A in complex with N-(propan-2-yl)-1H-pyrazole-3-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-09 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.96546 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 101.202, 104.378, 142.284 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.790 - 1.570 |
| R-factor | 0.18307 |
| Rwork | 0.182 |
| R-free | 0.20396 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.344 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.660 | 1.593 |
| High resolution limit [Å] | 1.566 | 1.566 |
| Rmerge | 0.047 | 0.786 |
| Number of reflections | 105352 | 5191 |
| <I/σ(I)> | 18.3 | 2.2 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 5.5 | 5.8 |
| CC(1/2) | 0.999 | 0.801 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.20M ammonium formate and 31.2% PEG3350 |
