8TLV

Crystal structure of MBP and AF9 AHD fusion protein 4AQK in complex with peptidomimetic inhibitor 28

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12705
Spacegroup name	C 2 2 21
Unit cell lengths	101.906, 156.894, 63.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.390 - 2.659
R-factor	0.2065
Rwork	0.202
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.890
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (17-FEB-2023))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.090	0.044	0.576
Rmeas	0.096	0.046	0.627
Rpim	0.032	0.015	0.244
Total number of observations	128008
Number of reflections	14943	821	724
<I/σ(I)>	6.9
Completeness [%]	99.3	98.6	98.6
Redundancy	8.6	9.1	6.2
CC(1/2)	0.991	0.998	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20-30% PEG3350, 0.1 M HEPES pH 7.5, and 0.2 M ammonium acetate