7C2X

Crystal Structure of Glycyrrhiza uralensis UGT73P12 complexed with glycyrrhetinic acid 3-O-monoglucuronide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	65.465, 84.425, 92.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.750 - 1.890
R-factor	0.1856
Rwork	0.183
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o87
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MrBUMP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.950
High resolution limit [Å]	1.880	4.050	1.880
Rmerge	0.056	0.039	0.227
Rmeas	0.062	0.045	0.256
Rpim	0.027	0.020	0.117
Total number of observations	238254
Number of reflections	41730	4362	4090
<I/σ(I)>	14.7
Completeness [%]	99.5	98	99.4
Redundancy	5.7	4.9	4.7
CC(1/2)		0.998	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	PEG 4000, sodium chloride, HEPES