7D75

X-ray structure of a domain-swapped dimer of Monellin with YEDKG loop-1 mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU R-AXIS IV
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2019-03-23
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 2 1
Unit cell lengths	45.794, 55.783, 105.831
Unit cell angles	90.00, 93.63, 90.00

Refinement procedure

Resolution	42.950 - 2.500
R-factor	0.264
Rwork	0.262
R-free	0.30440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6l4j
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.700	45.700	2.600
High resolution limit [Å]	2.500	9.020	2.500
Rmerge	0.102	0.063	0.607
Rmeas	0.112	0.069	0.667
Rpim	0.047	0.028	0.273
Total number of observations	105391	2187	11155
Number of reflections	18428	416	1958
<I/σ(I)>	7.7	13.6	2.4
Completeness [%]	98.9	98.1	94
Redundancy	5.7	5.3	5.7
CC(1/2)	0.997	0.997	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.6M Mg sulfate heptahydrate, 0.1M MES 6.5