6CNU

Crystal Structure of JzTX-V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-07
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9976
Spacegroup name	P 3 1 2
Unit cell lengths	37.160, 37.160, 64.605
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.050
R-factor	0.1908
Rwork	0.190
R-free	0.20920
Structure solution method	AB INITIO PHASING
RMSD bond length	0.034
RMSD bond angle	2.254
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	ACORN
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.310	32.310	1.070
High resolution limit [Å]	1.050	5.750	1.050
Rmerge	0.060	0.042	1.671
Rmeas	0.064	0.047	1.800
Rpim	0.024	0.020	0.661
Total number of observations	184278	1048	8556
Number of reflections	24183	173	1182
<I/σ(I)>	15.4	46.2	1.2
Completeness [%]	100.0	97.8	100
Redundancy	7.6	6.1	7.2
CC(1/2)	0.999	0.998	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium acetate, 1.5-2.0 M Ammonium Acetate