4FFX

Structural and Biochemical Characterization of Human Adenylosuccinate Lyase (ADSL) and the R303C ADSL Deficiency Associated Mutation

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	2011-07-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	85.919, 105.153, 214.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.700
R-factor	0.2453
Rwork	0.243
R-free	0.29190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j91
RMSD bond length	0.006
RMSD bond angle	0.897
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.103	0.047	0.631
Number of reflections	48725
Completeness [%]	89.6	94.5	90.2
Redundancy	5	4.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.1 M Tris pH 8.0, and 20% PEG 6000, 12.5 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K