8UAS
Rhodococcus ruber Alcohol Dehydrogenase NADH Biomimetic Complex - Compound 1a
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 | 2022-09-29 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95373 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 78.144, 157.745, 272.429 |
Unit cell angles | 90.00, 91.06, 90.00 |
Refinement procedure
Resolution | 49.220 - 2.200 |
R-factor | 0.1823 |
Rwork | 0.182 |
R-free | 0.21000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.502 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.220 | 2.240 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.087 | 0.750 |
Rmeas | 0.102 | 0.880 |
Rpim | 0.053 | 0.458 |
Total number of observations | 1170682 | 55999 |
Number of reflections | 330537 | 15820 |
<I/σ(I)> | 8.9 | 1.3 |
Completeness [%] | 98.9 | |
Redundancy | 3.5 | 3.5 |
CC(1/2) | 0.997 | 0.668 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298.15 | 0.1M Sodium Citrate tribasic, pH 5.0, 30% Jeffamine ED |