8GZJ

Crystal structure of Cd2+-bound DNA aptamer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	81.474, 41.932, 73.247
Unit cell angles	90.00, 106.20, 90.00

Refinement procedure

Resolution	23.446 - 2.093
R-factor	0.2342
Rwork	0.232
R-free	0.27350
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.166
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.180
High resolution limit [Å]	2.090	4.520	2.100
Rmerge	0.061	0.038	0.660
Rmeas	0.067	0.042	0.730
Rpim	0.027	0.018	0.304
Number of reflections	13259	1238	1123
<I/σ(I)>	13
Completeness [%]	93.5	83.7	80.4
Redundancy	6	5.7	4
CC(1/2)		0.994	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	10% MPD