8UAR
Rhodococcus ruber Alcohol Dehydrogenase NADH Biomimetic Complex - Compound 4b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 298 |
Detector technology | CCD |
Collection date | 2022-08-07 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95372 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 78.295, 158.177, 272.938 |
Unit cell angles | 90.00, 91.05, 90.00 |
Refinement procedure
Resolution | 49.180 - 2.990 |
R-factor | 0.19384 |
Rwork | 0.193 |
R-free | 0.24562 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.687 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.180 | 3.040 |
High resolution limit [Å] | 2.990 | 2.990 |
Rmerge | 0.152 | 0.587 |
Rmeas | 0.179 | 0.691 |
Rpim | 0.094 | 0.363 |
Total number of observations | 469362 | 22097 |
Number of reflections | 133770 | 6345 |
<I/σ(I)> | 6.2 | 1.7 |
Completeness [%] | 99.5 | |
Redundancy | 3.5 | 3.5 |
CC(1/2) | 0.985 | 0.737 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293.15 | 0.1M Sodium Citrate tribasic, pH 5.0, 30% Jeffamine ED-2001 |