3U3K

Crystal structure of hSULT1A1 bound to PAP and 2-Naphtol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-11-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	72.176, 81.273, 121.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.000 - 2.360
R-factor	0.217
Rwork	0.214
R-free	0.27050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ls6
RMSD bond length	0.019
RMSD bond angle	1.675
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.000	22.000	2.400
High resolution limit [Å]	2.360	6.360	2.360
Rmerge	0.089	0.048	0.462
Number of reflections	28872
<I/σ(I)>	11.1
Completeness [%]	94.8	99.3	57.4
Redundancy	5.5	5.4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	Tris, Polyethylene glycol 3.350, pH 8.5, VAPOR DIFFUSION, temperature 293K