8DQR

Crystal structure of Arabidopsis thaliana COSY in complex with scopoletin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	58.514, 88.886, 96.901
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.500 - 2.260
R-factor	0.19636
Rwork	0.191
R-free	0.29135
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8dqo
RMSD bond length	0.011
RMSD bond angle	1.585
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.500	2.341
High resolution limit [Å]	2.260	2.260
Rmerge		0.762
Rpim		0.762
Number of reflections	23643	2179
<I/σ(I)>	12.69	0.89
Completeness [%]	97.0	90.69
Redundancy	2	2
CC(1/2)	0.999	0.425

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298.15	50 mM calcium acetate, 0.1 M sodium cacodylate pH 6.5, 20% glycerol, 500 uM coenzyme-A, 5 mg/mL protein