6FA4

Antibody derived (Abd-7) 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	2016-11-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 21 21 21
Unit cell lengths	63.704, 118.619, 157.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.060 - 2.020
R-factor	0.20191
Rwork	0.200
R-free	0.23234
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oco
RMSD bond length	0.017
RMSD bond angle	1.900
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.060	2.050
High resolution limit [Å]	2.020	2.020
Rmerge	0.089	0.589
Rmeas	0.101	0.669
Rpim	0.047	0.311
Number of reflections	73612	3782
<I/σ(I)>	10.9	2.7
Completeness [%]	95.0
Redundancy	4.7
CC(1/2)	0.995	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate