1I5G

TRYPAREDOXIN II COMPLEXED WITH GLUTATHIONYLSPERMIDINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2000-09-25
Detector	MARRESEARCH
Wavelength(s)	0.95
Spacegroup name	P 21 21 21
Unit cell lengths	41.211, 50.510, 67.259
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.490 - 1.400
R-factor	0.176 *
Rwork	0.168
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fg4
RMSD bond length	0.013
RMSD bond angle	2.398
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.870	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.065 *	0.088
Number of reflections	24680 *
<I/σ(I)>	4.6	8.8
Completeness [%]	89.0	92.1
Redundancy	4.3	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	19 *	PEG 8000, Mes Tris glutathionylspermidine, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 292K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	29 (%)	pH6.9
2	1	reservoir	MES/Tris	0.1
3	1	drop	ammonium sulfate	0.1 (M)
4	1	drop	N1-glutathionylspermidine	2.5 (mM)