6CKA

Crystal Structure of Paratox

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	80
Detector technology	CCD
Collection date	2013-06-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979498
Spacegroup name	P 2 21 21
Unit cell lengths	26.689, 56.816, 88.372
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.791 - 1.559
R-factor	0.1635
Rwork	0.162
R-free	0.18350
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CRANK2
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.650
High resolution limit [Å]	1.559	1.559
Rmeas	0.114	0.616
Number of reflections	19842	3119
<I/σ(I)>	11.6
Completeness [%]	99.2
Redundancy	11.6
CC(1/2)	0.997	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	1:1 13-26 mg/mL Paratox with 30% PEG4000, 0.1 M ammonium acetate, 0.1 M sodium citrate, pH 5.6