3U3O

Crystal structure of Human SULT1A1 bound to PAP and two 3-Cyano-7-hydroxycoumarin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-20
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 21 21 2
Unit cell lengths	72.180, 123.130, 44.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.269 - 2.000
R-factor	0.17811
Rwork	0.176
R-free	0.21051
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.971
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.269	18.800	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.093	0.136
Number of reflections	25600
<I/σ(I)>	10.3	6.4	3.7
Completeness [%]	93.6	81.2	86.6
Redundancy	4.1	3.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	Magnesium chloride, BIS-TRIS, Polyethylene glycol 3,350, pH 6.5, vapor diffusion, temperature 293K