8TCV
Structure of PYCR1 complexed with 4-bromobenzene-1,3-dicarboxylic 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 | 110.656, 180.962, 88.225 |
Unit cell angles | 90.00, 106.42, 90.00 |
Refinement procedure
Resolution | 91.560 - 1.740 |
R-factor | 0.1852 |
Rwork | 0.184 |
R-free | 0.20650 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 0.863 |
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] | 91.560 | 1.770 |
High resolution limit [Å] | 1.740 | 1.740 |
Rmerge | 0.053 | 1.084 |
Rmeas | 0.061 | 1.264 |
Rpim | 0.031 | 0.642 |
Total number of observations | 628616 | 30547 |
Number of reflections | 166395 | 8269 |
<I/σ(I)> | 11.5 | 1 |
Completeness [%] | 98.1 | |
Redundancy | 3.8 | 3.7 |
CC(1/2) | 0.999 | 0.473 |
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 4-bromobenzene-1,3-dicarboxylic acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 25 mM 4-bromobenzene-1,3-dicarboxylic acid |