6ICC

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 186

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	2018-05-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9800
Spacegroup name	P 21 21 21
Unit cell lengths	49.938, 84.293, 185.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.230 - 2.000
R-factor	0.215
Rwork	0.213
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wkl 4yo0
RMSD bond length	0.004
RMSD bond angle	1.108
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]	48.230	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.056	0.874
Number of reflections	54069	3874
<I/σ(I)>	12.6	2.3
Completeness [%]	100.0	100
Redundancy	6.7	6.7
CC(1/2)	0.940	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	12-15%(wt./vol.) PEG 3350, 200mM sodium citrate