5HR1

Crystal structure of thioredoxin L107A 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 21 21 21
Unit cell lengths	85.412, 88.693, 115.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.478 - 2.144
R-factor	0.2078
Rwork	0.206
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2trx
RMSD bond length	0.007
RMSD bond angle	0.574
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]	38.478	50.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.065	0.032	0.515
Total number of observations	315275
Number of reflections	48356
<I/σ(I)>	14.7
Completeness [%]	99.2	95.7	99.3
Redundancy	6.5	5.8	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	The drop was a 2:1 mix of protein (10 mg/ml in water) and reservoir solution (100 mM sodium acetate, 4 mM CuSO4, 18 % ethanol, pH 4.25), respectively.