6QIV

Crystal structure of seleno-derivative CAG repeats with synthetic CMBL4 compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 42 21 2
Unit cell lengths	37.503, 37.503, 38.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.800 - 2.280
R-factor	0.2046
Rwork	0.199
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qiq
RMSD bond length	0.009
RMSD bond angle	1.658
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.810	2.420
High resolution limit [Å]	2.280	2.280
Rmerge	0.095	0.679
Number of reflections	1430	223
<I/σ(I)>	13.2	2.7
Completeness [%]	99.8	100
Redundancy	8.2	9
CC(1/2)	0.990	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	2 mM MgCl2, Tacsimate and 5 mM hexamine cobalt chloride