5U6A

CRYSTAL STRUCTURE OF I83E MEDITOPE-ENABLED TRASTUZUMAB WITH AZIDO-PEG3-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	2014-12-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	53.250, 105.170, 117.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.526 - 1.736
R-factor	0.1609
Rwork	0.159
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ioi
RMSD bond length	0.007
RMSD bond angle	1.098
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.526	1.780
High resolution limit [Å]	1.736	1.736
Rmerge	0.062	0.485
Number of reflections	65702
<I/σ(I)>	15.6	2.24
Completeness [%]	95.6	76.5
Redundancy	2.5	2
CC(1/2)	0.998	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16% PEG 3350 200 MM NACL, PH 7.2