8DQQ

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-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	57.907, 58.771, 273.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	136.810 - 2.330
R-factor	0.2556
Rwork	0.253
R-free	0.31170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8dqo
RMSD bond length	0.003
RMSD bond angle	0.679
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	136.810	2.413
High resolution limit [Å]	2.330	2.330
Rmerge		0.712
Rmeas		1.000
Rpim		0.712
Number of reflections	40091	7339
<I/σ(I)>	9.4	1
Completeness [%]	97.4	92.2
Redundancy	1.9
CC(1/2)	0.991	0.441

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 umbelliferone, 5 mg/mL protein