6AKQ

The PDZ tandem fragment of A. aeolicus S2P homolog with the PA12 tag inserted between the residues 263 and 267

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	49.234, 54.799, 68.316
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.750 - 1.900
R-factor	0.2027
Rwork	0.200
R-free	0.25438
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wkl
RMSD bond length	0.008
RMSD bond angle	1.671
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]	42.750	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.176	2.746
Number of reflections	15147	948
<I/σ(I)>	10.6	2.1
Completeness [%]	100.0	100
Redundancy	13.4	13.2
CC(1/2)	0.997	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	23-25%(w/v) PEG 3350, 200mM Bis-Tris-Cl (pH 6.5)