2H6Y

Crystal Structure of Thioredoxin Mutant E48D 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	2005-12-20
Detector	BRUKER SMART 6000
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	101.608, 101.608, 38.658
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.800 - 2.400
R-factor	0.188
Rwork	0.186
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2TRX_A
RMSD bond length	0.008
RMSD bond angle	1.228
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]	50.800	2.450
High resolution limit [Å]	2.400	2.400
Number of reflections	9093
<I/σ(I)>	18.96	3.45
Completeness [%]	99.5	93.4
Redundancy	10.25	2.9

Crystallization Conditions

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