6AL1

The NZ-1 Fab complexed with the PDZ tandem fragment of A. aeolicus S2P homolog with the PA12 tag inserted between the residues 181 and 184

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-27
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1000
Spacegroup name	P 21 21 21
Unit cell lengths	62.666, 83.043, 188.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.350 - 3.200
R-factor	0.27952
Rwork	0.278
R-free	0.31301
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wkl 4yo0
RMSD bond length	0.002
RMSD bond angle	0.733
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	3.420
High resolution limit [Å]	3.200	3.200
Rmerge	0.124	1.170
Number of reflections	16978	3004
<I/σ(I)>	12.6	1.8
Completeness [%]	100.0	100
Redundancy	6.6	6.8
CC(1/2)	0.932	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	12%(wt./vol.) PEG 3350, 0.005M CoCl2, 5mM NiCl2, 5mM CdCl2, 5mM MgCl2, 100mM HEPES-Na (pH 7.5)