7O30

Crystal structure of the anti-PAS Fab 1.1 in complex with its epitope peptide

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	P 42 21 2
Unit cell lengths	102.615, 102.615, 199.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.130 - 2.650
R-factor	0.2223
Rwork	0.220
R-free	0.26870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7o2z
RMSD bond length	0.004
RMSD bond angle	1.357
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]	34.130	34.130	2.750
High resolution limit [Å]	2.650	10.000	2.650
Rmerge	0.110	0.029	1.631
Rmeas	0.112	0.029	1.675
Total number of observations	684889
Number of reflections	30855	682	3054
<I/σ(I)>	24.34	73.39	2.13
Completeness [%]	96.9	96.3	93.3
Redundancy	22.197	22.267	18.256
CC(1/2)	0.999	1.000	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	18% (w/v) PEG 3350 100 mM HEPES pH 7.5 200 mM MgCl2