6WCK

KRAS G-quadruplex G16T mutant with Bromo Uracil replacing T8 and T16.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-23
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9199
Spacegroup name	P 1 21 1
Unit cell lengths	33.452, 29.943, 52.691
Unit cell angles	90.00, 94.62, 90.00

Refinement procedure

Resolution	33.343 - 1.801
R-factor	0.1988
Rwork	0.197
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i2v
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	MOLREP
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.343	33.340	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.117	0.051	1.124
Rmeas	0.126	0.056	1.248
Rpim	0.047	0.022	0.531
Total number of observations		557	2298
Number of reflections	9608	91	448
<I/σ(I)>	10.9	37.4	1.3
Completeness [%]	97.7	98	80.2
Redundancy	7	6.1	5.1
CC(1/2)	0.999	0.999	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	80 mM NaCl, 12 mM KCl, 20 mM MgCl.6H2O, 40 mM Na-cacodylate.3H2O pH 7.0, 35% v/v MPD, 12 mM spermine.4HCl