7VEJ

Crystal structure of Phytolacca americana UGT3 with kaempferol and UDP-2fluoroglucose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	93.866, 103.067, 108.893
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.770 - 1.850
R-factor	0.2069
Rwork	0.205
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lzy
RMSD bond length	0.006
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.770	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.050	0.440
Rmeas	0.050	0.480
Rpim	0.020	0.180
Number of reflections	89096	8762
<I/σ(I)>	19.7
Completeness [%]	98.3	97.87
Redundancy	6.7	7
CC(1/2)	0.990	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.15-0.20 M potassium acetate 20% (w/v) PEG 3350