8TLX

Crystal structure of MBP and AF9 AHD fusion protein 3AQA in complex with peptidomimetic inhibitor 21a

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	2022-09-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12704
Spacegroup name	P 41 21 2
Unit cell lengths	76.101, 76.101, 172.183
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.820 - 2.097
R-factor	0.1931
Rwork	0.189
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.920
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	2.140
High resolution limit [Å]	2.097	5.700	2.100
Rmerge	0.105	0.041	0.659
Rmeas	0.110	0.043	0.691
Rpim	0.033	0.012	0.204
Number of reflections	30466	1711	1506
<I/σ(I)>	8.8
Completeness [%]	99.6	98.4	100
Redundancy	11	12.5	11.1
CC(1/2)	0.993	0.999	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20-30% PEG3350 and 0.1 M Bis-Tris pH 5.5