8IPC

The recombinant NZ-1 Fab complexed with the PDZ tandem fragment of A. aeolicus S2P homolog with the PA14 tag inserted between the residues 181 and 184

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9800
Spacegroup name	P 21 21 21
Unit cell lengths	51.935, 75.086, 173.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.320 - 2.200
R-factor	0.2442
Rwork	0.243
R-free	0.26980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.537
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.820	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.076	1.205
Number of reflections	35390	3029
<I/σ(I)>	16.7	1.7
Completeness [%]	100.0
Redundancy	6.7
CC(1/2)	0.999	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	14% (wt/vol) polyethylene glycol 3350, 0.2 M lithium sulfate, 0.1 M Bis-Tris-HCl (pH 6.5)