8TD2
Structure of PYCR1 complexed with NADH and cyclobutane-1,1-dicarboxylic 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 | 111.497, 180.567, 88.169 |
| Unit cell angles | 90.00, 106.64, 90.00 |
Refinement procedure
| Resolution | 61.680 - 1.650 |
| R-factor | 0.1676 |
| Rwork | 0.167 |
| R-free | 0.18480 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.882 |
| 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] | 91.940 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.046 | 0.450 |
| Rmeas | 0.054 | 0.520 |
| Rpim | 0.027 | 0.257 |
| Total number of observations | 759964 | 38919 |
| Number of reflections | 197620 | 9816 |
| <I/σ(I)> | 16.6 | 2.9 |
| Completeness [%] | 99.0 | |
| Redundancy | 3.8 | 4 |
| CC(1/2) | 0.998 | 0.851 |
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 Cyclobutane-1,1-dicarboxylic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 125 mM Cyclobutane-1,1-dicarboxylic acid |
