8TDC
Structure of PYCR1 complexed with NADH and 1,3-dithiane-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 | 2022-03-27 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 111.863, 180.966, 88.180 |
Unit cell angles | 90.00, 107.09, 90.00 |
Refinement procedure
Resolution | 61.670 - 1.800 |
R-factor | 0.195 |
Rwork | 0.194 |
R-free | 0.21950 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 0.908 |
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] | 92.050 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.096 | 1.506 |
Rmeas | 0.105 | 1.633 |
Rpim | 0.040 | 0.624 |
Total number of observations | 1064795 | 45850 |
Number of reflections | 153491 | 6986 |
<I/σ(I)> | 13.7 | 1.1 |
Completeness [%] | 99.0 | |
Redundancy | 6.9 | 6.6 |
CC(1/2) | 0.994 | 0.498 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 380 mM Li2SO4, 17% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 20 mM 1,3-dithiane-2-carboxylic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 25 mM 1,3-dithiane-2-carboxylic acid |