6LAY

Domain-swapped dimer structure of a Single-chain Monellin loop1-delta4-QVVAG mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	80
Detector technology	IMAGE PLATE
Collection date	2019-04-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5478
Spacegroup name	P 1 21 1
Unit cell lengths	30.170, 73.790, 45.990
Unit cell angles	90.00, 100.02, 90.00

Refinement procedure

Resolution	45.289 - 3.001
R-factor	0.2099
Rwork	0.207
R-free	0.26270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o9u
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.290	45.290	3.180
High resolution limit [Å]	3.000	9.000	3.000
Rmerge	0.098	0.046	0.253
Rmeas	0.109	0.051	0.282
Rpim	0.047	0.023	0.122
Total number of observations	21231	799	3383
Number of reflections	4033	163	641
<I/σ(I)>	12.5	21.4	5.9
Completeness [%]	100.0	99.3	100
Redundancy	5.3	4.9	5.3
CC(1/2)	0.996	0.998	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	20% PEG 3350, 0.2mM sodium acetate ,Tris HCl pH 8.5