5T78

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	C 2 2 21
Unit cell lengths	97.250, 100.460, 235.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.123 - 2.200
R-factor	0.1952
Rwork	0.194
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t6p
RMSD bond length	0.009
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.140		2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.088	0.050	1.279
Number of reflections	58751
<I/σ(I)>	12.49	30.07	1.48
Completeness [%]	99.9	97.6	99.7
Redundancy	7.6
CC(1/2)	0.998	0.997	0.691

Crystallization Conditions

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