6L44

Monomeric structure of monellin loop1 mutant with QVPAG motif

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	80
Detector technology	IMAGE PLATE
Collection date	2019-06-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.578
Spacegroup name	P 1
Unit cell lengths	29.480, 30.041, 46.450
Unit cell angles	93.06, 100.28, 94.72

Refinement procedure

Resolution	45.594 - 2.492
R-factor	0.1699
Rwork	0.165
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o9a
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]	45.594	45.590	2.590
High resolution limit [Å]	2.490	8.990	2.490
Rmerge	0.058	0.040	0.147
Rmeas	0.082	0.056	0.208
Rpim	0.058	0.040	0.147
Total number of observations		228	1032
Number of reflections	5238	116	538
<I/σ(I)>	8.3	12	3.7
Completeness [%]	96.3	99.1	91.3
Redundancy	1.9	2	1.9
CC(1/2)	0.975	0.985	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2M Ammonium Sulfate, 0.1M Sodium cacodylate pH. 6.5, 30% PEG 8000