7ECF

Crystal Structure of d(G4C2)2-Ba in C2221 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97890
Spacegroup name	C 2 2 21
Unit cell lengths	60.841, 110.076, 56.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.840 - 1.600
R-factor	0.1426
Rwork	0.141
R-free	0.17130
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.547
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.086	0.079	0.686
Rmeas	0.090	0.083	0.721
Rpim	0.027	0.026	0.219
Total number of observations	304529
Number of reflections	25435	1385	1165
<I/σ(I)>	7.9
Completeness [%]	99.3	99.4	92.8
Redundancy	12	10.5	9.9
CC(1/2)		0.997	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	289	40 mM Sodium Cacodylate trihydrate pH 7.0, 10% MPD, 12 mM spermine tetrahydrochloride, 80 mM NaCl and 20 mM BaCl2 with the reservoir buffer of 17.5% MPD