7OPN

Human Aldehyde Oxidase SNP R1231H in complex with Raloxifene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-13
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 43 21 2
Unit cell lengths	149.528, 149.528, 269.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.010 - 2.600
R-factor	0.2076
Rwork	0.206
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uhw
RMSD bond length	0.002
RMSD bond angle	0.552
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.010	2.640
High resolution limit [Å]	2.600	2.600
Number of reflections	94428	4609
<I/σ(I)>	12.1
Completeness [%]	100.0	100
Redundancy	15.4
CC(1/2)	0.999	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	PEG3350, Sodium malonate