7O2Z

Crystal structure of the anti-PAS Fab 2.2 in complex with its epitope peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-29
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91840
Spacegroup name	I 4 2 2
Unit cell lengths	121.996, 121.996, 138.437
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.630 - 2.550
R-factor	0.1971
Rwork	0.195
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qq9
RMSD bond length	0.004
RMSD bond angle	1.327
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]	34.630	34.630	2.650
High resolution limit [Å]	2.550	10.000	2.550
Rmerge	0.209	0.077	0.736
Rmeas	0.213	0.079	0.751
Total number of observations	454683
Number of reflections	17370	333	1866
<I/σ(I)>	16.98	38.01	5.12
Completeness [%]	99.9	96	100
Redundancy	26.176	21.778	25.171
CC(1/2)	0.998	0.998	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	11% (w/v) PEG 6000 100 mM Tris/HCl pH 8 200 mM MgCl2