6TCM

Crystal structure of the omalizumab Fab - crystal form I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	65.375, 73.555, 141.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.224 - 1.850
R-factor	0.1688
Rwork	0.168
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fjf
RMSD bond length	0.014
RMSD bond angle	1.334
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.380	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.192	2.641
Rpim	0.078	1.101
Number of reflections	58932	3588
<I/σ(I)>	4.3	1.7
Completeness [%]	99.9	99.9
Redundancy	7.2	6.9
CC(1/2)	0.990	0.413

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.085M Tris pH8.5, 42.5% MPD, 15% glycerol and 0.17M ammonium phosphate