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