1FG4

STRUCTURE OF TRYPAREDOXIN II

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	2000-02-01
Detector	MARRESEARCH
Spacegroup name	P 42 21 2
Unit cell lengths	109.280, 109.280, 55.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.000 - 1.900
R-factor	0.195 *
Rwork	0.204
R-free	0.24800 *
RMSD bond length	0.032
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.800	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.103 *	0.250
Number of reflections	25175
<I/σ(I)>	4.7
Completeness [%]	94.4	97.8
Redundancy	5.4	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	19 *	Sodium citrate, HEPES, pH 8.2, VAPOR DIFFUSION, SITTING DROP, temperature 292K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium acetate	1.6 (M)
2	1	reservoir	HEPES	0.1 (M)	pH8.2