3GRT

HUMAN GLUTATHIONE REDUCTASE A34E, R37W MUTANT, OXIDIZED TRYPANOTHIONE COMPLEX

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	287
Detector technology	AREA DETECTOR
Collection date	1993-03
Detector	SIEMENS
Spacegroup name	B 1 1 2
Unit cell lengths	119.660, 84.690, 63.670
Unit cell angles	90.00, 90.00, 58.68

Refinement procedure

Resolution	10.000 - 2.500
R-factor	0.171
Rwork	0.171
Structure solution method	DIRECT BASED ON KNOWN MODEL
Starting model (for MR)	1grt
RMSD bond length	0.014
RMSD bond angle	25.320 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.610
High resolution limit [Å]	2.500	2.500
Rmerge	0.069 *
Total number of observations	29533 *
Number of reflections	17797 *
Completeness [%]	92.1	48.7
Redundancy	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8		0.57-0.90 M AMMONIUM SULFATE, 100 MM POTASSIUM PHOSPHATE, PH 8.0, AND 0.5% 1-N-BETA-OCTYL-D-GLUCOPYRANOSIDE HANGING DROP VAPOR DIFFUSION. CRYSTALS WERE SOAKED IN ARTIFICIAL MOTHER LIQUOR AT PH 6.5 CONTAINING 80 MM OXIDIZED TRYPANOTHIONE, vapor diffusion - hanging drop

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	1-n-octyl-beta-D-glucopyranoside	0.5 (%(w/v))
2	1	reservoir	ammonium sulfate	0.57-0.90 (M)
3	1	reservoir	potassium phosphate	100 (mM)
4	1	drop	protein	10 (mg/ml)
5	1	drop	potassium phosphate	100 (mM)
6	1	drop	sodium azide	0.01 (%)