7D5D

Left-handed G-quadruplex containing one bulge

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	29.215, 40.037, 30.376
Unit cell angles	90.00, 115.87, 90.00

Refinement procedure

Resolution	27.330 - 1.180
R-factor	0.1212
Rwork	0.119
R-free	0.16790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u5m
RMSD bond length	0.015
RMSD bond angle	1.979
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.330	1.224
High resolution limit [Å]	1.180	1.182
Rmerge	0.125	0.938
Rmeas	0.135	1.028
Rpim	0.052	0.415
Number of reflections	20747	2060
<I/σ(I)>	9
Completeness [%]	99.7
Redundancy	6.7
CC(1/2)	0.996	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	297	0.04 M sodium cacodylate trihydrate pH 6.0, 55% v/v -2-methyl-2,4-pentanediol and 0.012 M spermine tetrahydrochloride