7O33

Crystal structure of the anti-PAS Fab 3.1 in complex with its epitope peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00003
Spacegroup name	C 1 2 1
Unit cell lengths	94.890, 61.280, 78.610
Unit cell angles	90.00, 106.35, 90.00

Refinement procedure

Resolution	45.610 - 1.850
R-factor	0.2113
Rwork	0.209
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7o31
RMSD bond length	0.009
RMSD bond angle	1.538
Data reduction software	XDS
Data scaling software	XSCALE (Jan 31, 2020)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.610	45.610	1.950
High resolution limit [Å]	1.850	30.000	1.850
Rmerge	0.068	0.030	0.624
Rmeas	0.083	0.038	0.746
Total number of observations	109397
Number of reflections	36237	8	5351
<I/σ(I)>	9.21	18.77	2.13
Completeness [%]	97.6	72.7	99.2
Redundancy	3.019	2.125	3.109
CC(1/2)	0.997	0.995	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 3350 200mM LiNO3