5YCU

Domain swapped dimer of engineered hairpin loop1 mutant in Single-chain Monellin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	108.645, 86.301, 86.818
Unit cell angles	90.00, 127.54, 90.00

Refinement procedure

Resolution	43.150 - 2.320
R-factor	0.2409
Rwork	0.239
R-free	0.27010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iv7
RMSD bond length	0.007
RMSD bond angle	1.260
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.150
High resolution limit [Å]	2.320	2.320
Rmerge	0.038	0.924
Number of reflections	26814
<I/σ(I)>	15.02	0.92
Completeness [%]	97.2	91.51
Redundancy	3.2
CC(1/2)	0.997	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	8-12% (wt/vol) PEG 8000, 50mM sodium phosphate, pH 6.4-6.8