8T9Q

Crystal structure of fused YR, an asymmetric 4-OT trimer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 1
Unit cell lengths	49.090, 49.409, 49.324
Unit cell angles	102.36, 102.16, 102.11

Refinement procedure

Resolution	46.510 - 2.290
R-factor	0.27274
Rwork	0.269
R-free	0.30333
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.573
Data reduction software	HKL-2000 (v723)
Data scaling software	HKL-2000 (v723)
Phasing software	REFMAC (5.8.0267)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.290	6.240	2.300
Rmerge		0.040	0.274
Rmeas		0.054	0.376
Rpim		0.037	0.256
Number of reflections	18084	902	929
<I/σ(I)>	8
Completeness [%]	96.0	96.4	96.2
Redundancy	2	2	2
CC(1/2)		0.993	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	fYR-4OT was crystallized in 1.5-2M (NH4)2SO4, 0.1M HEPES buffer (pH 7.2-8.0), and 2% PEG 400