6TCP

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

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	P 21 21 21
Unit cell lengths	80.112, 162.043, 164.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.022 - 2.500
R-factor	0.2137
Rwork	0.212
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tcm
RMSD bond length	0.002
RMSD bond angle	0.529
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]	82.210	2.550
High resolution limit [Å]	2.500	2.500
Rmerge	0.254	1.464
Rpim	0.105	0.602
Number of reflections	74746	4509
<I/σ(I)>	8.9	1.9
Completeness [%]	99.9	99.8
Redundancy	6.7	6.7
CC(1/2)	0.984	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG 4000, 0.2M magnesium sulphate and 10% glycerol. Crystals were cryoprotected in 20% PEG 4000, 0.2M magnesium sulphate and 18% glycerol.