9CZF

Crystal structure of integrin avb6 headpiece in complex with compound MORF-627

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	95.840, 133.130, 169.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.670 - 2.530
R-factor	0.2145
Rwork	0.213
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.589
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]	54.670	2.600
High resolution limit [Å]	2.530	2.530
Number of reflections	73086	5348
<I/σ(I)>	12.56
Completeness [%]	99.9
Redundancy	7.4
CC(1/2)	0.998	0.314

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