5T6P

Crystal structure of therapeutic mAB AR20.5 in complex with MUC1 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-07
Detector	RAYONIX MX300HE
Wavelength(s)	0.97949
Spacegroup name	P 31 2 1
Unit cell lengths	69.700, 69.700, 363.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.437 - 1.970
R-factor	0.2228
Rwork	0.221
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hgw
RMSD bond length	0.004
RMSD bond angle	0.831
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.440		1.960
High resolution limit [Å]	1.910	8.540	1.910
Rmerge	0.118	0.070	0.765
Number of reflections	81198
<I/σ(I)>	11.34	21.23	2.86
Completeness [%]	99.7	93.6	98.8
Redundancy	10
CC(1/2)	0.996	0.993	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	PEG 20000