8TDD
Structure of PYCR1 complexed with NADH and 2-(furan-2-yl)acetic 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 | 2022-06-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.088, 180.470, 88.101 |
| Unit cell angles | 90.00, 106.63, 90.00 |
Refinement procedure
| Resolution | 91.680 - 1.910 |
| R-factor | 0.1686 |
| Rwork | 0.167 |
| R-free | 0.19740 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.873 |
| 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] | 91.680 | 1.940 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.056 | 0.516 |
| Rmeas | 0.065 | 0.597 |
| Rpim | 0.032 | 0.296 |
| Total number of observations | 497611 | 24463 |
| Number of reflections | 127577 | 6273 |
| <I/σ(I)> | 14.6 | 2.4 |
| Completeness [%] | 99.5 | |
| Redundancy | 3.9 | 3.9 |
| CC(1/2) | 0.999 | 0.839 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 380 mM Li2SO4, 20% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 18 mM 2-(furan-2-yl)acetic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 50 mM 2-(furan-2-yl)acetic acid |
