7KBP

Herceptin Diabody with R83T, E85C Mutations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	71.153, 130.924, 139.999
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.900 - 2.300
R-factor	0.1859
Rwork	0.183
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x4x
RMSD bond length	0.003
RMSD bond angle	0.495
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.173	1.001
Rmeas	0.182	1.093
Number of reflections	58592	2622
<I/σ(I)>	12.2
Completeness [%]	99.3
Redundancy	9.2
CC(1/2)	0.989	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	9% PEG 550 MME 0.1 M Bicine pH 8.8