8AMI

Crystal structure of AUGUGGCAU duplex with barium ions (model 2)

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	2016-08-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.895
Spacegroup name	P 43 21 2
Unit cell lengths	34.109, 34.109, 81.353
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.460 - 1.790
R-factor	0.185
Rwork	0.182
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8amg
RMSD bond length	0.005
RMSD bond angle	0.931
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]	31.500	1.900
High resolution limit [Å]	1.790	1.790
Rmerge	0.090	0.816
Number of reflections	8634	1386
<I/σ(I)>	11.49	1.89
Completeness [%]	99.7
Redundancy	4.6
CC(1/2)	0.998	0.720

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