8TCU
Structure of PYCR1 complexed with 2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-02-18 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 109.009, 178.914, 88.078 |
Unit cell angles | 90.00, 107.12, 90.00 |
Refinement procedure
Resolution | 89.460 - 2.000 |
R-factor | 0.1905 |
Rwork | 0.189 |
R-free | 0.21930 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 0.889 |
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] | 89.460 | 2.030 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.127 | 0.768 |
Rmeas | 0.166 | 1.003 |
Rpim | 0.106 | 0.638 |
Total number of observations | 232533 | 11044 |
Number of reflections | 103502 | 5121 |
<I/σ(I)> | 9.4 | 1.3 |
Completeness [%] | 95.6 | |
Redundancy | 2.2 | 2.2 |
CC(1/2) | 0.983 | 0.412 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 350 mM Li2SO4, 20% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 25 mM 2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid |