5U5M

CRYSTAL STRUCTURE OF I83E MEDITOPE-ENABLED TRASTUZUMAB WITH AZIDO-MEDITOPE

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	2015-04-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	53.530, 105.470, 117.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.620 - 1.880
R-factor	0.163
Rwork	0.161
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ioi
RMSD bond length	0.007
RMSD bond angle	1.082
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.620	1.930
High resolution limit [Å]	1.880	1.880
Rmerge	0.100	0.860
Number of reflections	54740
<I/σ(I)>	16.4	2.12
Completeness [%]	99.9	99.8
Redundancy	5.2	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	18 % PEG 3350, 150 MM NACL, 100 MM TRIS, PH 7.2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K