6QIQ

Crystal structure of seleno-derivative CAG repeats with synthetic CMBL3a compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9756
Spacegroup name	P 65 2 2
Unit cell lengths	46.866, 46.866, 214.028
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.587 - 2.519
R-factor	0.2057
Rwork	0.204
R-free	0.22710
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.988
Data reduction software	XDS
Data scaling software	XDS
Phasing software	Auto-Rickshaw
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.587	2.670
High resolution limit [Å]	2.519	2.519
Rmerge	0.113	2.873
Number of reflections	8907	1420
<I/σ(I)>	18.3	1
Completeness [%]	99.9	99.9
Redundancy	27.9	28.5
CC(1/2)	0.990	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	5mM MgCl2 and 30% PEG 400