8EYW

Beetroot dimer bound to ThT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	29.687, 50.566, 94.740
Unit cell angles	90.00, 93.18, 90.00

Refinement procedure

Resolution	47.300 - 2.100
R-factor	0.1832
Rwork	0.180
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8eyu
RMSD bond length	0.006
RMSD bond angle	1.149
Data reduction software	xia2
Data scaling software	DIALS
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.300	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.215
Rpim	0.097
Number of reflections	16519	1599
<I/σ(I)>	6.1
Completeness [%]	99.9
Redundancy	5.6
CC(1/2)		0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	2.0 M Ammonium sulfate, 5% 2-propanol