8CN2
Pa.FabF-C164Q in complex with N-isobutyl-1H-pyrazole-3-carboxamide
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 | 70.881, 64.779, 84.298 |
| Unit cell angles | 90.00, 102.13, 90.00 |
Refinement procedure
| Resolution | 69.400 - 1.880 |
| R-factor | 0.16986 |
| Rwork | 0.168 |
| R-free | 0.20141 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.585 |
| 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] | 82.570 | 1.911 |
| High resolution limit [Å] | 1.878 | 1.878 |
| Rmerge | 0.297 | 1.311 |
| Number of reflections | 60857 | 3032 |
| <I/σ(I)> | 7.9 | 2.3 |
| Completeness [%] | 99.6 | 99.6 |
| Redundancy | 6.5 | 6.8 |
| CC(1/2) | 0.979 | 0.628 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.20M ammonium formate and 31.2% PEG3350 |
