5YCW

Double domain swapped dimer of engineered hairpin loop1 and loop3 mutant in Single-chain Monellin

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	2017-04-20
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 31 2 1
Unit cell lengths	48.110, 48.110, 103.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.660 - 2.285
R-factor	0.2263
Rwork	0.222
R-free	0.26330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iv7
RMSD bond length	0.006
RMSD bond angle	1.047
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]	41.660
High resolution limit [Å]	2.285	2.285
Rmerge	0.037	0.705
Number of reflections	6521
<I/σ(I)>	22.76	2.46
Completeness [%]	97.3	100
Redundancy	5.9
CC(1/2)	0.999	0.850

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, Crystals grew in a week