1HY3

CRYSTAL STRUCTURE OF HUMAN ESTROGEN SULFOTRANSFERASE V269E MUTANT IN THE PRESENCE OF PAPS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2000-08-23
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	61.925, 97.263, 62.733
Unit cell angles	90.00, 91.93, 90.00

Refinement procedure

Resolution	50.000 * - 1.820 *
R-factor	0.197
Rwork	0.197
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HUMAN EST
RMSD bond length	0.006
RMSD bond angle	21.400 *
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.049	0.229
Total number of observations	182966 *
Number of reflections	63064 *
<I/σ(I)>	19.6	2.22
Completeness [%]	91.8	52.1
Redundancy	2.9	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.2 *	20 *	MES, PEG 8K, PAP, pH 6.0, 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		0.5 (mM)
3	1	drop		100 (mM)
4	1	drop	PAP	4 (mM)	pH7.2
5	1	reservoir	MES	0.1 (M)	pH6.0
6	1	reservoir	PEG8000	18 (%)