6WV9

Takifugu rubripes VKOR-like with vitamin K1 in noncatalytic state

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]	295
Detector technology	PIXEL
Collection date	2017-04-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	153.730, 49.321, 84.473
Unit cell angles	90.00, 112.69, 90.00

Refinement procedure

Resolution	42.420 - 3.350
R-factor	0.2252
Rwork	0.223
R-free	0.28160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b3p
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.150
High resolution limit [Å]	3.099	8.400	3.100
Rmerge	0.156	0.070	1.008
Rmeas	0.198	0.089	1.267
Rpim	0.120	0.055	0.758
Number of reflections	10051	510	498
<I/σ(I)>	6.9
Completeness [%]	93.1	87.6	95.8
Redundancy	2.3	2.2	2.3
CC(1/2)		0.988	0.464

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7.5	295	42% PEG 400, 50 mM ammonium formate, 0.1 M HEPES pH 7.5. protein-ligand co-crystallization