7ECG

Crystal Structure of d(G4C2)2-Ba in F222 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97913
Spacegroup name	F 2 2 2
Unit cell lengths	55.613, 60.817, 109.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.810 - 1.970
R-factor	0.2366
Rwork	0.236
R-free	0.25370
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.286
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.970	5.350	1.970
Rmerge	0.083	0.063	0.870
Rmeas	0.088	0.067	0.952
Rpim	0.027	0.022	0.375
Total number of observations	69658
Number of reflections	6636	350	301
<I/σ(I)>	15.7
Completeness [%]	97.9	92.1	93.2
Redundancy	10.5	8.3	5.6
CC(1/2)		0.997	0.751

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 KCl and 20 mM MgCl2 with the reservoir buffer of 17.5% MPD