1F6M

CRYSTAL STRUCTURE OF A COMPLEX BETWEEN THIOREDOXIN REDUCTASE, THIOREDOXIN, AND THE NADP+ ANALOG, AADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	1999-09-16
Detector	RIGAKU RAXIS IV
Spacegroup name	C 1 2 1
Unit cell lengths	298.929, 94.828, 79.613
Unit cell angles	90.00, 104.17, 90.00

Refinement procedure

Resolution	31.380 - 2.950
R-factor	0.205 *
Rwork	0.205
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1trb 2trx
RMSD bond length	0.009
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS (0.9)
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.380	3.060
High resolution limit [Å]	2.950	2.950
Rmerge	0.084	0.358
Total number of observations	598907 *
Number of reflections	45732
<I/σ(I)>	15	3.4
Completeness [%]	99.8	99
Redundancy	13.1	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7 *	22 *	cacodylate, ammonium sulfate, PEG 3350, 3-aminopyridine adenine dinucleotide phosphate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	13 (mg/ml)
2	1	drop	HEPES	6.7 (mM)
3	1	drop	AADP+	27 (mM)
4	1	reservoir	cacodylate	0.1 (M)
5	1	reservoir	ammonium sulfate	50 (%sat)
6	1	reservoir	PEG3350	24 (%(w/v))