6PNK

Crystal structure of the G-quadruplex formed by (GGGTT)3GGG in complex with N-methylmesoporphryin 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	2018-03-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	H 3 2
Unit cell lengths	60.930, 60.930, 194.342
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	64.780 - 2.390
R-factor	0.2364
Rwork	0.235
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p45
RMSD bond length	0.009
RMSD bond angle	1.761
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.780	2.473
High resolution limit [Å]	2.388	2.388
Rmerge	0.067
Number of reflections	5748	492
<I/σ(I)>	21.4	0.6
Completeness [%]	97.5	86.9
Redundancy	19	19
CC(1/2)	0.369	0.369

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.85 M sodium formate, 17.5% PEG 20000, 0.05 M Bis-Tris pH 7.0