6TCR

Crystal structure of the omalizumab Fab Ser81Arg, Gln83Arg and Leu158Pro light chain mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	43.719, 96.250, 103.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.370 - 1.450
R-factor	0.1669
Rwork	0.166
R-free	0.18360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tcm
RMSD bond length	0.016
RMSD bond angle	1.482
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.370	1.530
High resolution limit [Å]	1.450	1.450
Rmerge	0.079	0.475
Rpim	0.031	0.250
Number of reflections	77845	10961
<I/σ(I)>	14.8	2.7
Completeness [%]	99.6	97.6
Redundancy	6.8	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1M HEPES pH7, 20% PEG 4000 and 0.15M ammonium sulphate. Crystals were cryoprotected with 0.1M HEPES pH7.5, 20% PEG 4000, 0.1M ammonium sulphate and 15% ethylene glycol