6MQ3

Structure of Cysteine-free Human Insulin-Degrading Enzyme in complex with Substrate-selective Macrocycle Inhibitor 63

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.978
Spacegroup name	P 65
Unit cell lengths	263.254, 263.254, 91.234
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.814 - 3.569
R-factor	0.164395090488
Rwork	0.162
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lte
RMSD bond length	0.002
RMSD bond angle	0.476
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.704	3.697
High resolution limit [Å]	3.569	3.569
Rmerge	0.108
Rmeas	0.152
Number of reflections	43243	4271
<I/σ(I)>	6.85
Completeness [%]	99.9	99.95
Redundancy	4.7
CC(1/2)	0.985	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M HEPES pH 6.5, 5% Tacsimate pH 7, 10% 1,4-Dioxane, 14% PEGGMME 5000