9CZ7

Crystal structure of integrin avb6 headpiece in complex with compound 12

This is a non-PDB format compatible entry.

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	2022-05-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	P 21 21 21
Unit cell lengths	96.494, 132.501, 168.366
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.060 - 2.570
R-factor	0.217
Rwork	0.216
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.650
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]	52.060	2.662
High resolution limit [Å]	2.570	2.570
Number of reflections	69516	5073
<I/σ(I)>	8.36
Completeness [%]	99.9
Redundancy	7.5
CC(1/2)	0.996	0.369

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