9CZD

Crystal structure of integrin avb6 headpiece in complex with compound 30

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97673
Spacegroup name	P 21 21 21
Unit cell lengths	96.080, 132.720, 167.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.070 - 2.230
R-factor	0.2154
Rwork	0.214
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.686
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]	57.070	2.310
High resolution limit [Å]	2.230	2.230
Number of reflections	105035	7670
<I/σ(I)>	12.54
Completeness [%]	99.9
Redundancy	6.5
CC(1/2)	0.999	0.860

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