6P45

Crystal structure of the G-quadruplex formed by (TGGGT)4 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	P 63
Unit cell lengths	59.280, 59.280, 63.332
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.338 - 2.339
Rwork	0.200
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fxm
RMSD bond length	0.010
RMSD bond angle	1.744
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]	51.340	2.423
High resolution limit [Å]	2.339	2.339
Rmerge	0.078
Rmeas	0.083
Rpim	0.027
Number of reflections	5377	498
<I/σ(I)>	14.9	1
Completeness [%]	98.8	92.39
Redundancy	9.5	6.1
CC(1/2)	1.000	0.367

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	3.5 M lithium chloride, 0.03 M magnesium chloride, 0.05 M HEPES sodium pH 7.0