8TDB
Structure of PYCR1 complexed with NADH and 1-hydroxyethane-1-sulfonate
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 | 111.730, 180.678, 88.011 |
| Unit cell angles | 90.00, 106.26, 90.00 |
Refinement procedure
| Resolution | 71.460 - 2.300 |
| R-factor | 0.2118 |
| Rwork | 0.211 |
| R-free | 0.24960 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.962 |
| 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] | 71.460 | 2.350 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.124 | 1.057 |
| Rmeas | 0.145 | 1.220 |
| Rpim | 0.075 | 0.602 |
| Total number of observations | 18208 | |
| Number of reflections | 136358 | 4548 |
| <I/σ(I)> | 8.5 | 1.5 |
| Completeness [%] | 98.1 | |
| Redundancy | 3.8 | 4 |
| CC(1/2) | 0.976 | 0.584 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 0.01 M MgCl2, 0.1 M HEPES pH 7.5, and 24% Poly(acrylic acid sodium salt) 5,100. Enzyme solution contained 10 mM 1-hydroxyethane-1-sulfonate and 2 mM NADH. Crystal was soaked in cryobuffer containing 20% PEG 200 and 50 mM 1-hydroxyethane-1-sulfonate |
