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 |