6FT5

Structure of A3_A3, an artificial bi-domain protein based on two identical alphaRep A3 domains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.970
Spacegroup name	C 1 2 1
Unit cell lengths	89.870, 46.678, 63.337
Unit cell angles	90.00, 128.91, 90.00

Refinement procedure

Resolution	44.690 - 1.940
R-factor	0.1772
Rwork	0.175
R-free	0.22214
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ltj
RMSD bond length	0.018
RMSD bond angle	1.855
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.691	44.691	2.060
High resolution limit [Å]	1.940	5.770	1.940
Rmerge	0.087	0.033	0.701
Rmeas	0.099	0.037	0.796
Number of reflections	15038	612	2340
<I/σ(I)>	10.71	31.68	1.94
Completeness [%]	97.6	97.1	94.7
Redundancy	4.549	4.322	4.335
CC(1/2)	0.998	0.999	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	Sodium-citrate (0.1M) Ammonium Sulfate (2.4M)