1BWC

STRUCTURE OF HUMAN GLUTATHIONE REDUCTASE COMPLEXED with AJOENE INHIBITOR AND SUBVERSIVE SUBSTRATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	277
Detector technology	AREA DETECTOR
Collection date	1997-06
Detector	SIEMENS X1000
Spacegroup name	C 2 2 21
Unit cell lengths	64.300, 146.900, 128.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.18
Rwork	0.180
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gre
RMSD bond length	0.009
RMSD bond angle	27.800 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	9999.000 *	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.117
Total number of observations	147210 *
Number of reflections	34707
Completeness [%]	96.4	74.6
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.9	4-25 *	pH 6.9

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7.5-10 (mg/ml)
2	1	drop	(E)-ajoene	70-90 (%)
3	1	drop	ammonium sulfate	5 (%)
4	1	reservoir	ammonium sulfate	17 (%)