8X0S

Crystal structure of r(G4C2)2

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	2018-09-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97891
Spacegroup name	P 61 2 2
Unit cell lengths	62.971, 62.971, 129.227
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.710 - 2.956
R-factor	0.26293
Rwork	0.261
R-free	0.29995
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	2.003
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.950	8.000	2.950
Rmerge	0.150	0.052	1.768
Rmeas	0.154	0.055	1.806
Rpim	0.033	0.015	0.362
Total number of observations	80176
Number of reflections	3568	228	172
<I/σ(I)>	2.9
Completeness [%]	99.9	100	100
Redundancy	22.5	18.4	24.8
CC(1/2)	0.976	0.998	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	40 mM Sodium Cacodylate trihydrate (pH 7.0), 10% MPD, 12 mM spermine tetrahydrochloride and 80mM KCl