8D79

Crystal structure of a four-tetrad, parallel, and Na+ stabilized Tetrahymena thermophila telomeric G-quadruplex in complex with N-methyl mesoporphyrin IX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	196
Detector technology	PIXEL
Collection date	2021-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	50.284, 34.716, 34.397
Unit cell angles	90.00, 106.54, 90.00

Refinement procedure

Resolution	32.970 - 1.990
R-factor	0.2418
Rwork	0.241
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w9p
RMSD bond length	0.005
RMSD bond angle	1.333
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.18_3845)
Refinement software	PHENIX (1.18_3845)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.970	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.118	0.846
Rmeas	0.140
Rpim	0.075	0.599
Number of reflections	3905	689
<I/σ(I)>	9.5	0.8
Completeness [%]	96.2	73.1
Redundancy	3.3	2.8
CC(1/2)	0.987	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Well condition contained 100 mM NaCl, 100 mM NaI, 100 mM NaF, 30% MPD, and 50 mM Na cacodylate pH 6.5