8TCY
Structure of PYCR1 complexed with 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-02-25 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 109.760, 179.602, 88.240 |
Unit cell angles | 90.00, 106.90, 90.00 |
Refinement procedure
Resolution | 89.800 - 1.950 |
R-factor | 0.1883 |
Rwork | 0.187 |
R-free | 0.21600 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 0.842 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 90.660 | 1.990 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.081 | 1.521 |
Rmeas | 0.091 | 1.704 |
Rpim | 0.041 | 0.762 |
Total number of observations | 552605 | 27867 |
Number of reflections | 115546 | 5673 |
<I/σ(I)> | 10.2 | 0.9 |
Completeness [%] | 98.0 | |
Redundancy | 4.8 | 4.9 |
CC(1/2) | 0.998 | 0.419 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 300 mM Li2SO4, 19% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid. Crystal was soaked in cryobuffer containing 0 mM Li2So4, 20% PEG 200, and 63 mM 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid |