1Q22

Crystal structure of human cholesterol sulfotransferase (SULT2B1b) in the presence of DHEA and PAP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-07-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	75.859, 75.859, 253.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.670 - 2.500
R-factor	0.221
Rwork	0.221
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SULT2B1b with PAP and pregnenolone bound PDB entry 1Q20
RMSD bond length	0.008
RMSD bond angle	21.800 *
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.119 *	0.377 *
Total number of observations	141095 *
Number of reflections	25505
<I/σ(I)>	25.9	3.5
Completeness [%]	96.0	86.8
Redundancy	5.5	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	298	sodium citrate and imidizole, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	drop	Tris	25 (mM)	pH7.5
3	1	drop		100 (mM)
4	1	reservoir	sodium tartrate	0.8-1.0 (M)
5	1	reservoir		0.2 (M)
6	1	reservoir	CHES	0.1 (M)	pH9.0