6QIS

Crystal structure of CAG repeats with synthetic CMBL3a compound (model II)

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	2017-05-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.917143
Spacegroup name	P 21 21 21
Unit cell lengths	45.810, 51.154, 118.463
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.730 - 1.990
R-factor	0.2412
Rwork	0.239
R-free	0.27670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.187
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]	42.730	2.110
High resolution limit [Å]	1.990	1.990
Rmerge	0.092	0.940
Number of reflections	19670	3110
<I/σ(I)>	12.2	2.2
Completeness [%]	99.9	99.5
Redundancy	10.1	10.4
CC(1/2)	0.990	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	292	10mM MgCl2, 1M Li2SO4