8AMG

Crystal structure of AUGUGGCAU duplex with barium ions (model 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.895
Spacegroup name	P 65 2 2
Unit cell lengths	84.014, 84.014, 138.966
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.010 - 2.260
R-factor	0.1934
Rwork	0.191
R-free	0.24040
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.062
Data reduction software	XDS
Data scaling software	XDS
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.010	2.400
High resolution limit [Å]	2.260	2.260
Rmerge	0.062	0.702
Number of reflections	25605	4153
<I/σ(I)>	14.73	1.93
Completeness [%]	99.8	99.9
Redundancy	3.9
CC(1/2)	0.999	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	292	0.08 M NaCl 0.02 M BaCl2 0.04 M cacodylate sodium 45% MPD 0.012 M spermine