8GZL

Crystal structure of Cd2+-bound DNA aptamer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-05-01
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	26.800, 45.690, 147.020
Unit cell angles	90.00, 92.87, 90.00

Refinement procedure

Resolution	29.370 - 3.000
R-factor	0.2362
Rwork	0.233
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8gzj
Data reduction software	autoPROC
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.370	29.370	3.180
High resolution limit [Å]	3.000	9.000	3.000
Rmerge	0.106	0.058	0.459
Rmeas	0.118	0.065	0.518
Rpim	0.051	0.030	0.233
Total number of observations	30010	1249	4096
Number of reflections	6161	259	935
<I/σ(I)>	7.3	16.6	1.8
Completeness [%]	84.3	91.3	81.7
Redundancy	4.9	4.8	4.4
CC(1/2)	0.997	0.997	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	45% MPD