6IJD

Crystal Structure of Arabidopsis thaliana UGT89C1 complexed with quercetin

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL17A
Synchrotron site	NSRRC
Beamline	BL17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98000
Spacegroup name	I 41
Unit cell lengths	81.100, 81.100, 341.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.550 - 3.206
R-factor	0.2057
Rwork	0.202
R-free	0.27710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ij7
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	3.260
High resolution limit [Å]	3.200	8.000	3.200
Rmerge	0.100	0.015	0.734
Rmeas	0.108	0.016	0.806
Rpim	0.042	0.006	0.327
Number of reflections	17964	923	893
<I/σ(I)>	8.9
Completeness [%]	99.7	99.8	99.4
Redundancy	6.6	6.2	5.5
CC(1/2)		0.999	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1M HEPES pH 7.5, 0.8M potassium phosphate dibasic and 0.8M sodium phosphate monobasic