6ICF

The NZ-1 Fab complexed with the PDZ tandem fragment of A. aeolicus S2P homolog with the PA12 tag inserted between the residues 263 and 266

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	2017-04-19
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1000
Spacegroup name	I 4 2 2
Unit cell lengths	171.860, 171.860, 118.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.640 - 4.000
R-factor	0.21606
Rwork	0.213
R-free	0.27350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wkl 4yo0
RMSD bond length	0.002
RMSD bond angle	0.687
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]	48.640	4.470
High resolution limit [Å]	4.000	4.000
Rmerge	0.186	0.744
Number of reflections	7742	2144
<I/σ(I)>	12.2	3.9
Completeness [%]	99.9	100
Redundancy	13.5	12.5
CC(1/2)	0.996	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% (wt./vol.) PEG 3350 200 mM ammonium citrate (pH 7.0)