8TD8
Structure of PYCR1 complexed with NADH and 2S-Hydroxy-3,3-dimethylbutyric 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 | 112.148, 180.892, 87.989 |
Unit cell angles | 90.00, 106.71, 90.00 |
Refinement procedure
Resolution | 55.760 - 1.710 |
R-factor | 0.1691 |
Rwork | 0.168 |
R-free | 0.19290 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.006 |
RMSD bond angle | 0.909 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.20.1_4887) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 92.360 | 1.740 |
High resolution limit [Å] | 1.710 | 1.710 |
Rmerge | 0.077 | 0.966 |
Rmeas | 0.089 | 1.113 |
Rpim | 0.044 | 0.546 |
Total number of observations | 695901 | 30728 |
Number of reflections | 172479 | 7799 |
<I/σ(I)> | 10.2 | 1.3 |
Completeness [%] | 95.7 | |
Redundancy | 4 | 3.9 |
CC(1/2) | 0.997 | 0.556 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 380 mM Li2SO4, 22% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 15 mM (S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 25 mM (S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid |