6WXO

De novo TIM barrel-ferredoxin fold fusion homodimer with 2-histidine 2-glutamate centre TFD-HE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-09-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	48.851, 62.512, 48.949
Unit cell angles	90.00, 95.27, 90.00

Refinement procedure

Resolution	32.950 - 1.410
R-factor	0.1833
Rwork	0.183
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	TIM barrel component of Rosetta model of TFD-HE.
RMSD bond length	0.012
RMSD bond angle	1.096
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]	32.950	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.105	1.870
Rmeas	0.122	2.177
Rpim	0.061	1.099
Number of reflections	56179	5536
<I/σ(I)>	7.25	0.71
Completeness [%]	97.0	95.8
Redundancy	3.7	3.6
CC(1/2)	0.995	0.192

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Citric Acid pH 4.0 and 2.4 M Ammonium Sulfate