6SF6

Crystal structure of the mAb 15A in complex with COMP-epitope P6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	80.174, 84.421, 151.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.000 - 1.900
R-factor	0.1752
Rwork	0.174
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iqw 2ipt
RMSD bond length	0.009
RMSD bond angle	1.301
Data reduction software	xia2
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.420	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.062	0.539
Rmeas	0.071	0.617
Rpim	0.034	0.292
Total number of observations	318137
Number of reflections	80712	4597
<I/σ(I)>	12.6
Completeness [%]	98.9	99.3
Redundancy	3.9	3.9
CC(1/2)	0.998	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	30% polyethylene glycol 8000, 0.2 M ammonium sulphate 10 mg/ml 15A Fab fragment + P6 peptide (molar ratio 1:1.2) in 20 mM Tris HCl pH 7.4, 50 mM NaCl