1O8X

Mutant tryparedoxin-I Cys43Ala

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	38.699, 50.934, 70.367
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.990 - 1.300
R-factor	0.177
Rwork	0.175
R-free	0.22800 *
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1qk8
RMSD bond length	0.012 *
RMSD bond angle	1.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.045 *	0.439 *
Total number of observations	261452 *
Number of reflections	35022
<I/σ(I)>	18.6	1.8
Completeness [%]	96.6	88.9
Redundancy	7.5 *	2

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 (%)