6WV7

Human VKOR with Chlorophacinone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 1
Unit cell lengths	42.564, 82.567, 78.782
Unit cell angles	93.39, 97.36, 104.21

Refinement procedure

Resolution	34.742 - 2.483
R-factor	0.202
Rwork	0.200
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b3p
RMSD bond length	0.006
RMSD bond angle	0.844
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.483	6.780	2.500
Rmerge	0.087	0.021	0.563
Rmeas	0.123	0.029	0.796
Rpim	0.087	0.021	0.563
Number of reflections	31278	1598	1573
<I/σ(I)>	8.9
Completeness [%]	87.5	89.3	88.3
Redundancy	1.8	1.8	1.7
CC(1/2)		0.998	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.5	295	33% PEG400, 5% DMSO, 0.1 M sodium acetate, 0.1 M MES, pH 6.5