7LMX

A HIGHLY SPECIFIC INHIBITOR OF INTEGRIN ALPHA-V BETA-6 WITH A DISULFIDE

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	2018-10-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.072120
Spacegroup name	P 21 21 21
Unit cell lengths	40.690, 64.100, 80.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.180 - 1.800
R-factor	0.23
Rwork	0.228
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design Model
RMSD bond length	0.004
RMSD bond angle	0.606
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18rc2_3793)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.690	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.087
Number of reflections	20120	20060
<I/σ(I)>	13.5	2.5
Completeness [%]	98.9
Redundancy	6
CC(1/2)	0.995	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	0.2 M tripotassium citrate, 20% PEG3350