5HR3

Crystal structure of thioredoxin N106A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-03-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9202
Spacegroup name	P 1
Unit cell lengths	29.238, 33.124, 47.185
Unit cell angles	75.75, 88.85, 68.83

Refinement procedure

Resolution	16.227 - 1.101
R-factor	0.143
Rwork	0.142
R-free	0.16340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1keb
RMSD bond length	0.011
RMSD bond angle	1.203
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_2247)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	16.227	50.000	1.140
High resolution limit [Å]	1.100	2.370	1.100
Rmerge	0.036	0.022	0.242
Total number of observations	117251
Number of reflections	59930
<I/σ(I)>	14.8
Completeness [%]	93.0	90.6	89.2
Redundancy	2	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	The drop was a 1:1 mix of protein (10 mg/ml, in water) and reservoir solution (100 mM sodium acetate, 4 mM CuSO4, 25 % ethanol, pH 4.25)