8CN5
Pa.FabF-C164Q in complex with propan-2-yl 1~{H}-pyrazole-3-carboxylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-26 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.87313 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.752, 65.705, 84.861 |
| Unit cell angles | 90.00, 102.11, 90.00 |
Refinement procedure
| Resolution | 51.560 - 1.930 |
| R-factor | 0.16765 |
| Rwork | 0.166 |
| R-free | 0.20690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.553 |
| 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] | 51.511 | 1.965 |
| High resolution limit [Å] | 1.932 | 1.932 |
| Rmerge | 0.154 | 0.550 |
| Number of reflections | 57577 | 2807 |
| <I/σ(I)> | 6 | 2 |
| Completeness [%] | 99.2 | 99.5 |
| Redundancy | 3.3 | 2.9 |
| CC(1/2) | 0.977 | 0.806 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.20M ammonium formate and 31.2% PEG3350 |
