4DO4

Pharmacological chaperones for human alpha-N-acetylgalactosaminidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-10
Detector	ADSC QUANTUM 315
Wavelength(s)	1.100
Spacegroup name	C 1 2 1
Unit cell lengths	154.055, 114.624, 68.630
Unit cell angles	90.00, 95.82, 90.00

Refinement procedure

Resolution	26.630 - 1.400
R-factor	0.1433
Rwork	0.141
R-free	0.17760
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3h53
RMSD bond length	0.012
RMSD bond angle	1.457
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.058	0.036	0.842
Number of reflections	228468
<I/σ(I)>	13.6
Completeness [%]	98.9	95.8	94.9
Redundancy	5.1	5.3	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.4	293	8-16% PEG3350, 70mM citric acid, 30mM Bis-Tris propane, pH 3.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K