2H6Z

Crystal Structure of Thioredoxin Mutant E44D in Hexagonal (p61) Space Group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-23
Detector	BRUKER SMART 6000
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	102.916, 102.916, 42.559
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.434 - 2.250
R-factor	0.234
Rwork	0.228
R-free	0.29010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2trx
RMSD bond length	0.013
RMSD bond angle	1.303
Data reduction software	PROTEUM PLUS (2)
Data scaling software	SAINT
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.460	2.300
High resolution limit [Å]	2.250	2.250
Number of reflections	12447
<I/σ(I)>	29.91	3.59
Completeness [%]	99.9	100
Redundancy	21.63	12.91

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	3.5	277	60% (v/v) MPD, Ac2Cu 1 mM, 15mM Hepes pH 7.0, pH 3.5, Counter-diffusion, temperature 277K