5U3D

STRUCTURE OF MEDITOPE ENABLED TRASTUZUMAB I83E VARIANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-30
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	52.850, 104.650, 116.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.430 - 1.770
R-factor	0.158
Rwork	0.157
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ioi
RMSD bond length	0.007
RMSD bond angle	1.048
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.430	1.820
High resolution limit [Å]	1.770	1.770
Rmerge	0.075	0.760
Number of reflections	63311
<I/σ(I)>	18.6	1.88
Completeness [%]	99.3	91.1
Redundancy	4.5	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	50 MM TRIS, PH 7.2, 50 MM NACL, 20% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K