6WVB

Takifugu rubripes VKOR-like 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	2017-10-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9791
Spacegroup name	I 2 2 2
Unit cell lengths	65.503, 93.386, 162.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.513 - 2.872
R-factor	0.2429
Rwork	0.241
R-free	0.28590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b3p
RMSD bond length	0.003
RMSD bond angle	0.578
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	2.950
High resolution limit [Å]	2.872	7.860	2.900
Rmerge	0.132	0.049	0.683
Rmeas	0.163	0.059	0.855
Rpim	0.095	0.034	0.506
Number of reflections	10896	595	535
<I/σ(I)>	6.9
Completeness [%]	93.7	91.3	93.5
Redundancy	2.6	2.7	2.4
CC(1/2)		0.995	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.5	295	23% PEG400, 0.1 M Sodium nitrate, 0.1 M MES pH 5.5