9WGQ

Crystal structure of OcKAI2d6 from Orobanche cumana

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	36.900, 122.340, 123.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.730 - 1.850
R-factor	0.1969
Rwork	0.195
R-free	0.22860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.937
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.730	1.910
High resolution limit [Å]	1.850	1.850
Number of reflections	49018	4766
<I/σ(I)>	15.29	0.84
Completeness [%]	99.9	99.92
Redundancy	9.2
CC(1/2)	0.990	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350