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 |
