5HR0

Crystal structure of thioredoxin E101G 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	2011-07-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9191
Spacegroup name	P 31 2 1
Unit cell lengths	50.043, 50.043, 163.291
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.862 - 1.310
R-factor	0.1757
Rwork	0.174
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2trx
RMSD bond length	0.011
RMSD bond angle	1.095
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]	19.862	50.000	1.360
High resolution limit [Å]	1.310	2.820	1.310
Rmerge	0.055	0.038	0.451
Total number of observations	588774
Number of reflections	57845
<I/σ(I)>	17
Completeness [%]	99.6	96.1	99.9
Redundancy	5.4	5.5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	The drop was a 1:1 mix of protein (18 mg/ml in water) and reservoir solution (100 mM sodium acetate, 4 mM CuSO4, 15 % ethanol, pH 4.75)