6TCO

Crystal structure of the omalizumab Fab Leu158Pro light chain mutant - crystal form I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9173
Spacegroup name	C 2 2 21
Unit cell lengths	94.465, 116.844, 181.163
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.232 - 1.800
R-factor	0.1688
Rwork	0.168
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tcm
RMSD bond length	0.011
RMSD bond angle	1.148
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.232	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.093	1.572
Rpim	0.031	0.513
Number of reflections	92713	4559
<I/σ(I)>	15.9	1.7
Completeness [%]	99.9	99.9
Redundancy	10	10.3
CC(1/2)	0.999	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG 3350 and 0.2M sodium sulphate. Crystals were cryoprotected with 20% PEG 3350, 0.2M magnesium sulphate and 18% ethylene glycol.