1O85

Radiation-reduced Tryparedoxin-I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2000-06-15
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	38.060, 50.885, 70.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.170 - 1.500
R-factor	0.198
Rwork	0.195
R-free	0.26600 *
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1qk8
RMSD bond length	0.013 *
RMSD bond angle	1.400 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.046	0.395
Total number of observations	167593 *
Number of reflections	22753
<I/σ(I)>	17.5	1.5
Completeness [%]	94.5 *	76.3
Redundancy	7.4 *	1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.2	4 *	Alphey, M.S., (1999) J. Struct. Biol., 126, 76. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	9.0 (mg/ml)
2	1	reservoir	PEG2000 MME	30 (%)
3	1	reservoir	Tris-HCl	0.1 (M)	pH8.2
4	1	reservoir	dimethyl sulfoxide	1 (%)