2VCT

Glutathione transferase A2-2 in complex with delta-4-andostrene-3-17- dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-25
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	105.546, 97.343, 110.302
Unit cell angles	90.00, 115.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.221
Rwork	0.217
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2VCR
RMSD bond length	0.013
RMSD bond angle	1.432
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	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.130	0.480
Number of reflections	111829
<I/σ(I)>	4.3	1.6
Completeness [%]	99.8	99.9
Redundancy	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8		HANGING DROP VAPOUR TECHNIQUE 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 20 MM ANDROSTENE DIONE.