3DGQ

Crystal structure of the glutathione transferase PI enzyme in complex with the bifunctional inhibitor, etharapta

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-11-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	77.930, 90.330, 68.960
Unit cell angles	90.00, 98.88, 90.00

Refinement procedure

Resolution	19.530 - 1.600
R-factor	0.196
Rwork	0.195
R-free	0.22700
Starting model (for MR)	5gss
RMSD bond length	0.017
RMSD bond angle	1.539
Data reduction software	d*TREK
Data scaling software	SCALA (3.2.21)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.530	19.530	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.046	0.022	0.554
Total number of observations		7198	30550
Number of reflections	61004
<I/σ(I)>	13.2	19	1.3
Completeness [%]	98.3	98.3	96.1
Redundancy	3.6	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	100mM MES BUFFER PH 5.5, 22%(W/V) PEG 8000, 20mM CACL2, 10mM DTT, Small amounts of solid compound were streaked through the drops containing preformed crystals. These were soaked for 48hours., VAPOR DIFFUSION, HANGING DROP, temperature 298K