6F76

Antibody derived (Abd-8) small molecule binding to KRAS.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-10
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 21 21 21
Unit cell lengths	63.190, 118.424, 156.751
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	94.490 - 2.200
R-factor	0.22698
Rwork	0.226
R-free	0.24915
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.698
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.490	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.151	0.780
Rmeas	0.193	0.990
Rpim	0.119	0.610
Number of reflections	65992	2888
<I/σ(I)>	5	1.8
Completeness [%]	99.2	87.3
Redundancy	4.5	4.8
CC(1/2)	0.985	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate