6W58

hPGDS complexed with an aza-quinoline

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]	100
Detector technology	CCD
Collection date	2016-03-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.07820
Spacegroup name	P 1 21 1
Unit cell lengths	47.863, 67.281, 67.204
Unit cell angles	90.00, 96.83, 90.00

Refinement procedure

Resolution	47.380 - 2.395
R-factor	0.1879
Rwork	0.185
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model
Data reduction software	DENZO
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.281	67.281	2.403
High resolution limit [Å]	2.395	11.099	2.395
Rmerge	0.054	0.033	0.508
Rmeas	0.064	0.040	0.619
Rpim	0.034	0.023	0.346
Total number of observations		511	298
Number of reflections	15587	174	93
<I/σ(I)>	13.5	26.6	2.3
Completeness [%]	92.9	94.6	60.4
Redundancy	3.5	2.9	3.2
CC(1/2)	0.998	0.996	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	Protein [10 mg/mL in 50 mM tris(hydroxymethyl)aminomethane hydrochloride at pH 7.5, 50 mM sodium chloride, 1 mM dithiothreitol, 15 mM glutathione, and 1 mM magnesium chloride] was mixed with an equal volume of precipitant solution (21% poly(ethylene glycol) 6000, 1% 1,4-dioxane, 5.5% glycerol, 10 mM dithiothreitol, and 60 mM tris(hydroxymethyl)aminomethane hydrochloride at pH 8.5