6TCS

Crystal structure of the omalizumab scFv

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 31 2 1
Unit cell lengths	73.909, 73.909, 117.763
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.237 - 2.300
R-factor	0.1794
Rwork	0.178
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tcm
RMSD bond length	0.004
RMSD bond angle	0.683
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.010	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.259	2.248
Rpim	0.121	1.064
Number of reflections	17055	1655
<I/σ(I)>	6.2	2.5
Completeness [%]	99.8	99.9
Redundancy	5.5	5.2
CC(1/2)	0.974	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	291	0.1M tri-sodium citrate pH5.6, 15% PEG 4000 and 0.2M ammonium sulphate. Crystals were cryoprotected with 0.1M tri-sodium citrate pH5.6, 30% PEG 4000 and 0.2M ammonium sulphate