5FUQ

CRYSTAL STRUCTURE OF THE H80R VARIANT OF NQO1 BOUND TO DICOUMAROL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-26
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 41 21 2
Unit cell lengths	104.828, 104.828, 201.908
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.828 - 2.040
R-factor	0.1598
Rwork	0.159
R-free	0.17680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d4a
RMSD bond length	0.007
RMSD bond angle	0.926
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.830	2.110
High resolution limit [Å]	2.040	2.040
Rmerge	0.070	1.490
Number of reflections	72281
<I/σ(I)>	16.38	1.45
Completeness [%]	100.0	100
Redundancy	8.9	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		9		CAPILLARY COUNTERDIFFUSION METHOD: 30% OF PEG 3350, 200 MM SODIUM-ACETATE, 100 MM SODIUM-TRICINE AT PH 9.0