3KMO

Crystal Structure of the Human GST Pi C47S/Y108V Double Mutant in Complex with the Ethacrynic Acid-Glutathione Conjugate (Grown in the Absence of the Reducing Agent DTT)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-09-30
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	75.902, 89.348, 69.383
Unit cell angles	90.00, 90.07, 90.00

Refinement procedure

Resolution	34.690 - 2.600
R-factor	0.169
Rwork	0.165
R-free	0.25400
Structure solution method	Difference Fourier
RMSD bond length	0.020
RMSD bond angle	1.934
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.691	37.560	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.132	0.036	0.336
Rmeas	0.153	0.040	0.390
Rpim	0.076	0.020	0.190
Total number of observations		1699	7876
Number of reflections	13960
<I/σ(I)>	15.5	36.6	6.4
Completeness [%]	97.7	98	96.6
Redundancy	3.9	3.7	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	4mg/ml, 267mM calcium acetate, 100mM MES pH 6.0, 20% (w/v) PEG 8000 , VAPOR DIFFUSION, HANGING DROP, temperature 298K