6GNB

Crystal structure of a Ferredoxin-Flavin Thioredoxin Reductase from Clostridium acetobutylicum at 1.9 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97923
Spacegroup name	C 1 2 1
Unit cell lengths	83.221, 40.942, 81.093
Unit cell angles	90.00, 103.76, 90.00

Refinement procedure

Resolution	40.417 - 1.895
R-factor	0.1766
Rwork	0.175
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gna
RMSD bond length	0.007
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_2666: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.930	1.963
High resolution limit [Å]	1.895	1.895
Rmerge	0.107	1.482
Rmeas	0.116	1.607
Number of reflections	46948	4604
<I/σ(I)>	10.71	1.17
Completeness [%]	99.6	98.56
Redundancy	6.6	6.8
CC(1/2)	0.996	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M sodium thiocyanate, 0.1 M HEPES pH 7.9, 15% (v/v) pentaerythritol propoxylate (5/4 PO/OH)