8TD4
Structure of PYCR1 complexed with NADH and 1,3-Dithiolane-2-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 | 2022-04-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 110.766, 179.978, 87.850 |
Unit cell angles | 90.00, 106.57, 90.00 |
Refinement procedure
Resolution | 61.480 - 1.760 |
R-factor | 0.174 |
Rwork | 0.173 |
R-free | 0.19530 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 0.867 |
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] | 91.440 | 1.790 |
High resolution limit [Å] | 1.760 | 1.760 |
Rmerge | 0.049 | 0.909 |
Rmeas | 0.057 | 1.076 |
Rpim | 0.028 | 0.565 |
Total number of observations | 625984 | 26960 |
Number of reflections | 161493 | 7916 |
<I/σ(I)> | 15.7 | 1.3 |
Completeness [%] | 99.5 | |
Redundancy | 3.9 | 3.4 |
CC(1/2) | 0.999 | 0.521 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 360 mM Li2SO4, 19% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 14.5 mM 1,3-Dithiolane-2-carboxylic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 25 mM 1,3-Dithiolane-2-carboxylic acid |