7O31

Crystal structure of the anti-PAS Fab 1.2 in complex with its epitope peptide and the anti-Kappa VHH domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-27
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.91840
Spacegroup name	C 1 2 1
Unit cell lengths	141.296, 44.373, 93.032
Unit cell angles	90.00, 109.14, 90.00

Refinement procedure

Resolution	33.390 - 1.550
R-factor	0.1962
Rwork	0.194
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7o2z 6ana
RMSD bond length	0.011
RMSD bond angle	1.685
Data reduction software	XDS (16.8.2013)
Data scaling software	XSCALE (Mar 15, 2019)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.390	33.390	1.650
High resolution limit [Å]	1.550	10.000	1.550
Rmerge	0.058	0.034	0.988
Rmeas	0.063	0.037	1.070
Total number of observations	535265
Number of reflections	77314	317	12963
<I/σ(I)>	15.03	46.81	1.64
Completeness [%]	97.2	91.4	95.8
Redundancy	6.923	6.233	6.777
CC(1/2)	0.999	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22% (w/v) PEG 3350 300 mM K-acetate