8TCZ
Structure of PYCR1 complexed with 2-(pyridin-2-yl)cyclopropane-1-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 | 110.147, 179.293, 87.865 |
Unit cell angles | 90.00, 106.81, 90.00 |
Refinement procedure
Resolution | 84.110 - 2.100 |
R-factor | 0.1796 |
Rwork | 0.178 |
R-free | 0.20560 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 0.895 |
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] | 90.890 | 2.140 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.083 | 0.994 |
Rmeas | 0.094 | 1.134 |
Rpim | 0.042 | 0.532 |
Total number of observations | 444668 | 19742 |
Number of reflections | 93857 | 4547 |
<I/σ(I)> | 11 | 1.4 |
Completeness [%] | 99.2 | |
Redundancy | 4.7 | 4.3 |
CC(1/2) | 0.998 | 0.470 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 450 mM Li2SO4, 17.5% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 2-(pyridin-2-yl)cyclopropane-1-carboxylic acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 125 mM 2-(pyridin-2-yl)cyclopropane-1-carboxylic acid |