4GW1

cQFD Meditope

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.91837
Spacegroup name	P 21 21 21
Unit cell lengths	64.257, 82.582, 211.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.850 - 2.240
R-factor	0.1841
Rwork	0.182
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yy9
RMSD bond length	0.004
RMSD bond angle	0.913
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall
Low resolution limit [Å]	19.850
High resolution limit [Å]	2.240
Number of reflections	53800
Completeness [%]	97.4
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	Cetuximab Fab (5 mg/mL) was mixed with individual meditopes at a 1:10 molar ratio. Co-crystals that diffracted beyond 2.2 were grown in 100 mM sodium phosphate/citrate, 2.5 M sodium/potassium phosphate, and 1.6 % w/v meso-erythritol. The crystals were wicked through 14% (w/v) meso-erythritol and flash frozen in liquid nitrogen, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K