6XTF

Crystal structure a Thioredoxin Reductase from Gloeobacter violaceus bound to its electron donor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91589
Spacegroup name	C 2 2 21
Unit cell lengths	166.741, 181.312, 80.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.370 - 2.230
R-factor	0.2021
Rwork	0.201
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j60
RMSD bond length	0.007
RMSD bond angle	1.173
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (dev_3689)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.400	2.470
High resolution limit [Å]	2.230	2.230
Rmerge	0.298	1.673
Rmeas	0.310	1.763
Rpim	0.085	0.549
Number of reflections	40062	2004
<I/σ(I)>	9.3	1.6
Completeness [%]	92.7	64.5
Redundancy	13.1	10.2
CC(1/2)	0.989	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	40% PEG-300 100 mM Sodium cacodylate-HCl, pH 6.5 200 mM Sodium acetate