4CET

Crystal structure of the complex of the P187S variant of human NAD(P) H:quinone oxidoreductase with dicoumarol at 2.2 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-12
Detector	DECTRIS PILATUS
Spacegroup name	P 41 21 2
Unit cell lengths	51.050, 51.050, 169.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.197 - 2.200
R-factor	0.178
Rwork	0.175
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qbg
RMSD bond length	0.004
RMSD bond angle	0.895
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]	33.800	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.120	0.660
Number of reflections	12127
<I/σ(I)>	18.3	3.2
Completeness [%]	99.8	98
Redundancy	11.9	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		PROTEIN WAS CRYSTALLIZED FROM 0.005 M CO(II)CL-HEXAHYDRATE, 0.005 M NI(II)CL-HEXAHYDRATE, 0.005 M CDCL-HYDRATE, 0.005 M MGCL-HEAXHYDRATE, 0.1 M HEPES PH 7.5, 12 % PEG-3350 (W/V)