2FD3

Crystal Structure of Thioredoxin Mutant P34H

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-28
Detector	BRUKER SMART 6000
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	31.138, 90.041, 36.326
Unit cell angles	90.00, 112.99, 90.00

Refinement procedure

Resolution	16.440 - 2.450
R-factor	0.18527
Rwork	0.180
R-free	0.30495
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2TRX_A
RMSD bond length	0.012
RMSD bond angle	1.200
Data reduction software	PROTEUM PLUS (2)
Data scaling software	SAINT
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.674	2.500
High resolution limit [Å]	2.450	2.450
Number of reflections	4223
<I/σ(I)>	10.88	3.06
Completeness [%]	61.9	47.8
Redundancy	1.19	0.61

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	8	277	60% (v/v) MPD, Hepes 15 mM, 1 mM Ac2Cu, pH 8.0, Counter-diffusion, temperature 277K