8TD3
Structure of PYCR1 complexed with NADH and (S)-Tetrahydro-2H-pyran-2-carboxylic 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 | 2023-02-18 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.623, 179.957, 87.721 |
| Unit cell angles | 90.00, 106.86, 90.00 |
Refinement procedure
| Resolution | 91.860 - 1.670 |
| R-factor | 0.17 |
| Rwork | 0.169 |
| R-free | 0.19100 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.899 |
| 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] | 91.860 | 1.700 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.068 | 1.066 |
| Rmeas | 0.077 | 1.206 |
| Rpim | 0.035 | 0.557 |
| Total number of observations | 851107 | 40878 |
| Number of reflections | 187638 | 9185 |
| <I/σ(I)> | 12.3 | 1.1 |
| Completeness [%] | 98.3 | |
| Redundancy | 4.5 | 4.5 |
| CC(1/2) | 0.999 | 0.531 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 360 mM Li2SO4, 18% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 16 mM Tetrahydropyran-2-carboxylic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 25 mM Tetrahydropyran-2-carboxylic acid |
