8TD9
Structure of PYCR1 complexed with NADH and L-pipecolic 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 | 2022-02-25 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.195, 180.031, 87.712 |
Unit cell angles | 90.00, 106.88, 90.00 |
Refinement procedure
Resolution | 90.020 - 1.750 |
R-factor | 0.1831 |
Rwork | 0.182 |
R-free | 0.20750 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.007 |
RMSD bond angle | 0.914 |
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] | 92.210 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.075 | 1.061 |
Rmeas | 0.087 | 1.235 |
Rpim | 0.044 | 0.622 |
Total number of observations | 27718 | |
Number of reflections | 313687 | 7577 |
<I/σ(I)> | 10 | 0.8 |
Completeness [%] | 98.0 | |
Redundancy | 3.8 | 3.7 |
CC(1/2) | 0.995 | 0.498 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 380 mM Li2SO4, 18% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 20 mM L-pipecolic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 100 mM L-pipecolic acid |