7WH9

holo structure of emodin 1-OH O-methyltransferase complex with emodin and S-Adenosyl-L-homocysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	162.093, 162.093, 130.219
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.292 - 2.803
R-factor	0.1766
Rwork	0.175
R-free	0.21720
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.327
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.109	0.501
Rmeas	0.115	0.526
Rpim	0.035	0.161
Number of reflections	48697	4803
<I/σ(I)>	24.5	4.5
Completeness [%]	99.9	100
Redundancy	10.3	10.7
CC(1/2)	0.997	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289.15	1.8M triamine citrate
1	VAPOR DIFFUSION, HANGING DROP	7	289.15	1.8M triamine citrate