6TCQ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	44.033, 96.615, 103.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.077 - 2.050
R-factor	0.1759
Rwork	0.173
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tcm
RMSD bond length	0.008
RMSD bond angle	0.954
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.080	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.197	0.889
Rpim	0.075	0.466
Number of reflections	28445	2108
<I/σ(I)>	7.5	1.7
Completeness [%]	99.7	96.3
Redundancy	7.5	4.1
CC(1/2)	0.990	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1M HEPES pH7 and 20% PEG 4000. Crystals were cryoprotected with 12% PEG 400 and 17% glycerol