5OCO

Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	63.600, 118.760, 156.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.380 - 1.660
R-factor	0.17989
Rwork	0.179
R-free	0.20544
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gft
RMSD bond length	0.021
RMSD bond angle	2.137
Data reduction software	xia2
Data scaling software	xia2
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall
Low resolution limit [Å]	59.380
High resolution limit [Å]	1.660
Rmerge	0.108
Rpim	0.032
Number of reflections	140853
<I/σ(I)>	13.6
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	8-15% w/v Polyethylene Glycol 3350 and 0.2 M lithium citrate