7D5E

Left-handed G-quadruplex containing two bulges

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	29.100, 39.810, 54.970
Unit cell angles	90.00, 91.28, 90.00

Refinement procedure

Resolution	29.093 - 1.296
R-factor	0.1853
Rwork	0.184
R-free	0.21410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u5m
RMSD bond length	0.007
RMSD bond angle	1.038
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.093	1.342
High resolution limit [Å]	1.296	1.296
Rmerge	0.164	1.203
Rmeas	0.180	1.345
Rpim	0.073	0.589
Number of reflections	31051	2861
<I/σ(I)>	6.86
Completeness [%]	94.7	90.68
Redundancy	6
CC(1/2)	0.996	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	297	0.08 M potassium chloride, 0.04 M sodium cacodylate trihydrate pH 7.0, 60% v/v -2-methyl-2,4-pentanediol and 0.012 M spermine tetrahydrochloride