5XFU

Domain swapped dimer crystal structure of loop1 deletion 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	2016-09-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	108.743, 87.265, 87.375
Unit cell angles	90.00, 127.85, 90.00

Refinement procedure

Resolution	42.932 - 2.611
R-factor	0.2613
Rwork	0.260
R-free	0.29410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iv7
RMSD bond length	0.004
RMSD bond angle	0.964
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]	42.932	2.705
High resolution limit [Å]	2.611	2.611
Rmerge	0.052	0.844
Rpim	0.034	0.523
Number of reflections	19281	1951
<I/σ(I)>	13.84	1.58
Completeness [%]	97.8	97.93
Redundancy	3.4	3.6
CC(1/2)	0.992	0.547

Crystallization Conditions

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