4PGT

CRYSTAL STRUCTURE OF HGSTP1-1[V104] COMPLEXED WITH THE GSH CONJUGATE OF (+)-ANTI-BPDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-03
Detector	MAC Science DIP-2020
Spacegroup name	C 1 2 1
Unit cell lengths	78.090, 89.840, 68.780
Unit cell angles	90.00, 98.13, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.18 *
R-free	0.17900
RMSD bond length	0.004
RMSD bond angle	0.017
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.190
High resolution limit [Å]	2.100	2.100
Rmerge	0.064	0.159
Number of reflections	25842
<I/σ(I)>	13.87	4.28
Completeness [%]	90.8	81
Redundancy	15.0 *	2.32

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6		CRYSTALS WERE GROWN IN HANGING DROPS WHICH INITIALLY CONSISTED OF 4.3 MG/ML PROTEIN, 0.55 MM GSH CONJUGATE OF (+)-ANTI-BPDE, 0.8 M AMMONIUM SULFATE IN 50 MM MES BUFFER (PH 6.0). THE DROPS WERE EQUILIBRATED AT 293 K AGAINST WELL SOLUTION CONTAINING 1.6 M AMMONIUM SULFATE IN 0.1 M MES BUFFER (PH 6.0).

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.3 (mg/ml)
2	1	drop	GSBpd	0.55 (mM)
3	1	drop	ammonium sulfate	0.8 (M)
4	1	drop	MES	50 (mM)
5	1	reservoir	ammonium sulfate	1.6 (M)
6	1	reservoir	MES	0.1 (M)