6GN9

Crystal structure of a thioredoxin from Clostridium acetobutylicum at 1.75 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00001
Spacegroup name	P 2 21 21
Unit cell lengths	30.031, 42.388, 84.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.261 - 1.750
R-factor	0.2027
Rwork	0.202
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dyr
RMSD bond length	0.002
RMSD bond angle	0.511
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.261	1.813
High resolution limit [Å]	1.750	1.750
Rmerge	0.089	2.370
Rmeas	0.093	2.470
Number of reflections	11442	1112
<I/σ(I)>	15.95
Completeness [%]	99.8	99.19
Redundancy	12.4	12.6
CC(1/2)	0.999	0.398

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M calcium acetate, 0.1 M sodium cacodylate pH 6.5, 40% (v/v) PEG 600