8TLW

Crystal structure of MBP and AF9 AHD fusion protein 3AQA 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	2022-09-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12704
Spacegroup name	P 41 21 2
Unit cell lengths	75.701, 75.701, 170.789
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.540 - 2.106
R-factor	0.1794
Rwork	0.176
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.900
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (8-JUN-2022))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.085	0.045	0.355
Rmeas	0.088	0.046	0.366
Rpim	0.021	0.011	0.085
Total number of observations	501397
Number of reflections	28836	1653	1377
<I/σ(I)>	8.1
Completeness [%]	97.2	97.9	95.5
Redundancy	17.4	17.5	17.4
CC(1/2)	0.999	0.999	0.982

Crystallization Conditions

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