5J7D

Computationally Designed Thioredoxin dF106

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-20
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	58.070, 67.950, 229.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.200 - 2.400
R-factor	0.2043
Rwork	0.201
R-free	0.27340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1FB0 and 2PUK
RMSD bond length	0.009
RMSD bond angle	0.999
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.200	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.042	0.298
Number of reflections	36480
<I/σ(I)>	11.47	2.68
Completeness [%]	100.0	100
Redundancy	2	2
CC(1/2)	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100-150mM lithium citrate, 100mM imidazole pH 7.0, 1mM (NH4)2SO4, 10%PEG4000, and 5mM CuCl2