6WXP

De novo TIM barrel-ferredoxin fold fusion homodimer with 4-glutamate centre TFD-EE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	43.910, 101.160, 117.730
Unit cell angles	90.00, 95.50, 90.00

Refinement procedure

Resolution	46.440 - 2.500
R-factor	0.2298
Rwork	0.227
R-free	0.28080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta model of TFD broken into TIM and FD fragments and searched independently
RMSD bond length	0.002
RMSD bond angle	0.456
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18rc2_3793)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.440	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.052	0.505
Rmeas	0.063	0.616
Rpim	0.035	0.346
Number of reflections	34814	3455
<I/σ(I)>	14.17	2.1
Completeness [%]	97.9	96.05
Redundancy	3.1	2.9
CC(1/2)	0.999	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M HEPES pH 7.5, 10-15 % PEG 4000, and 5-10 % iso-propanol