8D78

Crystal structure of a Ba stabilized four-tetrad, parallel 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	P 32 1 2
Unit cell lengths	35.081, 35.081, 103.191
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.400 - 2.120
R-factor	0.2561
Rwork	0.255
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w9p
RMSD bond length	0.004
RMSD bond angle	1.233
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]	103.190	2.180
High resolution limit [Å]	2.120	2.120
Rmerge	0.110	1.071
Rmeas	0.127
Rpim	0.061	0.552
Number of reflections	4315	368
<I/σ(I)>	6.9	1.3
Completeness [%]	98.9	100
Redundancy	4.4	4.8
CC(1/2)	0.997	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Well condition contained 0.6-1 M sodium formate, 12-16% PEG 20K, 0.05 M Bis Tris pH 7.0