6WVH

Human VKOR with Brodifacoum

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	42.576, 82.593, 78.610
Unit cell angles	93.42, 97.48, 104.69

Refinement procedure

Resolution	30.470 - 1.990
R-factor	0.1956
Rwork	0.195
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b3p
RMSD bond length	0.004
RMSD bond angle	0.793
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	1.990	5.430	2.000
Rmerge	0.068	0.034	0.415
Rmeas	0.088	0.044	0.541
Rpim	0.055	0.027	0.343
Number of reflections	63563	3208	3260
<I/σ(I)>	9.2
Completeness [%]	90.7	91.7	91.7
Redundancy	2.3	2.3	2.2
CC(1/2)		0.998	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.5	295	32% PEG400, 0.1 M ammonium acetate, 1% 1,2,3-heptanetriol, 0.1 M MES, pH 6.5