6LZY

Structure of Phytolacca americana UGT3 with 18-crown-6

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	2018-10-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	93.732, 103.864, 111.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.217 - 2.400
Rwork	0.241
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pq6
RMSD bond length	0.008
RMSD bond angle	1.522
Data reduction software	XDS
Data scaling software	XDS
Phasing software	BALBES
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.220	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.170	1.220
Rmeas	0.190	1.330
Rpim	0.070	0.520
Number of reflections	43272	4442
<I/σ(I)>	11.2
Completeness [%]	99.8	99
Redundancy	6.6	6.4
CC(1/2)	0.990	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Sodium Bromide 20% w/v PEG 3350