6TCN

Crystal structure of the omalizumab Fab - crystal form II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	85.295, 73.569, 87.098
Unit cell angles	90.00, 116.58, 90.00

Refinement procedure

Resolution	77.893 - 2.300
R-factor	0.1897
Rwork	0.188
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tcm
RMSD bond length	0.002
RMSD bond angle	0.535
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.893	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.099	0.674
Rpim	0.060	0.454
Number of reflections	42827	6015
<I/σ(I)>	9	1.8
Completeness [%]	99.5	96.9
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	291	0.1M phosphate-citrate pH4.2, 20% PEG 1000 and 0.2M lithium sulphate. Cryoprotected with 0.1M sodium acetate pH4.6, 25% PEG 4000 and 18% ethylene glycol.