6WV3

Human VKOR with warfarin

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	2016-10-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 21 21 2
Unit cell lengths	153.161, 70.854, 47.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.153 - 2.197
R-factor	0.2019
Rwork	0.201
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b3p
RMSD bond length	0.003
RMSD bond angle	0.577
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	2.240
High resolution limit [Å]	2.197	5.970	2.200
Rmerge	0.084	0.044	0.519
Rmeas	0.105	0.055	0.663
Rpim	0.062	0.032	0.406
Number of reflections	24909	1171	1201
<I/σ(I)>	10.2
Completeness [%]	92.0	78.1	90.3
Redundancy	2.4	2.6	2.2
CC(1/2)		0.994	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.5	295	37% PEG400, 0.1 M MES, pH 6.5