8EE3
F93Y Horse Liver Alcohol Dehydrogenase in Complex with NADH and N-Cyclohexylformamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-1 |
Synchrotron site | SSRL |
Beamline | BL12-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 |
Unit cell lengths | 44.328, 50.681, 92.930 |
Unit cell angles | 92.49, 102.96, 109.00 |
Refinement procedure
Resolution | 39.980 - 1.550 |
R-factor | 0.1642 |
Rwork | 0.163 |
R-free | 0.18300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7rm6 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.980 | 39.980 | 1.570 |
High resolution limit [Å] | 1.550 | 8.470 | 1.550 |
Rmerge | 0.056 | 0.026 | 0.730 |
Rmeas | 0.065 | 0.030 | 0.880 |
Rpim | 0.033 | 0.015 | 0.483 |
Total number of observations | 376420 | 2466 | 12945 |
Number of reflections | 99050 | 636 | 4098 |
<I/σ(I)> | 12.6 | 46.7 | 1.4 |
Completeness [%] | 91.5 | 96.8 | 76.8 |
Redundancy | 3.8 | 3.9 | 3.2 |
CC(1/2) | 0.999 | 0.999 | 0.640 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | PEG400 (10%-25%), 2mM NADH, 10mM N-cyclohexylformamide in Tris buffer at pH 8.20 |