6WVA

Takifugu rubripes VKOR-like with vitamin K1 epoxide at non-catalytic 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]	100
Detector technology	PIXEL
Collection date	2017-04-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	153.416, 49.217, 84.236
Unit cell angles	90.00, 112.40, 90.00

Refinement procedure

Resolution	42.320 - 3.350
R-factor	0.2268
Rwork	0.224
R-free	0.27840
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]	3.100	8.400	3.100
Rmerge	0.126	0.057	1.080
Rmeas	0.147	0.067	1.265
Rpim	0.075	0.035	0.648
Total number of observations	38881
Number of reflections	10574	556	503
<I/σ(I)>	7.5
Completeness [%]	98.2	96	98.8
Redundancy	3.7	3.5	3.6
CC(1/2)		0.996	0.658

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