9CZA

Crystal structure of integrin avb6 headpiece in complex with compound 18

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	P 21 21 21
Unit cell lengths	96.255, 132.058, 168.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.800 - 2.490
R-factor	0.2244
Rwork	0.223
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.637
Data reduction software	DIALS (3.13.0)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.800	2.579
High resolution limit [Å]	2.490	2.490
Number of reflections	75921	5546
<I/σ(I)>	7.16
Completeness [%]	99.7
Redundancy	7.6
CC(1/2)	0.995	0.361

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	13% PEG 3350, 100 mM HEPES pH 7.1, 200 mM ammonium citrate