2VCV

Glutathione transferase A3-3 in complex with glutathione and delta-4- androstene-3-17-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-17
Detector	ADSC CCD
Spacegroup name	P 1
Unit cell lengths	90.177, 92.064, 113.540
Unit cell angles	89.76, 89.72, 89.73

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.225
Rwork	0.223
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tdi
RMSD bond length	0.009
RMSD bond angle	1.331
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.070	0.380
Number of reflections	338219
<I/σ(I)>	8	1.9
Completeness [%]	94.9	93.6
Redundancy	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8		HANGING VAPOUR DROP TECHIQUE WAS USED. 5 UL OF RESERVOIR SOLUTION [100 MM TRIS-HCL PH 7.8, 18% (V/V) PEG 4000, AND 2 MM DITHIOTHREITOL] WAS MIXED WITH 5 UL OF PROTEIN SOLUTION (10 MG/ML IN 10 MM TRIS-HCL PH 7.8), 1UL OF 200 MM SPERMINE AND 1UL OF 25 MM ANDROSTENE DIONE.