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 |
