8AMK

Crystal structure of AUGUGGCAU duplex crystallized in the presence of calcium ions

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	2017-05-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.917143
Spacegroup name	P 1 21 1
Unit cell lengths	28.066, 90.160, 137.946
Unit cell angles	90.00, 91.38, 90.00

Refinement procedure

Resolution	45.970 - 2.850
R-factor	0.2111
Rwork	0.208
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8amg
RMSD bond length	0.002
RMSD bond angle	0.460
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]	45.970	3.020
High resolution limit [Å]	2.850	2.850
Rmerge	0.074	0.893
Number of reflections	16139	2557
<I/σ(I)>	14.48
Completeness [%]	99.5	99.5
Redundancy	6.9
CC(1/2)	0.999	0.766

Crystallization Conditions

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