9MMF

First structure of Five-tetrad G-Quadruplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	183
Detector technology	PIXEL
Collection date	2023-06-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.920105
Spacegroup name	P 31 2 1
Unit cell lengths	46.606, 46.606, 87.541
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.670 - 2.080
R-factor	0.2039
Rwork	0.202
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.764
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX (1.21.2_5419)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.362	2.300
High resolution limit [Å]	2.080	2.080
Rmerge	0.103	1.392
Rmeas	0.109	1.478
Rpim		0.487
Number of reflections	3772	201
<I/σ(I)>	12
Completeness [%]	90.5	88.1
Redundancy	9.5
CC(1/2)	0.998	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	285	0.05 M sodium cacodylate, and 15% PEG 400