8JZQ

Crystal structure of Panax quinquefolius Pq3-O-UGT2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 1
Unit cell lengths	46.987, 80.886, 126.377
Unit cell angles	93.96, 90.00, 93.75

Refinement procedure

Resolution	37.700 - 2.890
R-factor	0.3086
Rwork	0.307
R-free	0.33290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.221
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.890	7.860	2.900
Rmerge	0.131	0.052	0.747
Rmeas	0.160	0.065	0.899
Rpim	0.091	0.037	0.495
Number of reflections	39238	1917	2010
<I/σ(I)>	7.5
Completeness [%]	95.0	93.5	95.8
Redundancy	2.8	2.8	2.9
CC(1/2)	0.992	0.991	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291.15	0.25 M ammonium acetate, 0.2 M Sodium citrate tribasic dihydrate, pH 5.0, 25% w/v PEG 4000