9YO2

Crystal structure of integrin a4b1 headpiece in complex with Firategrast (Mn)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97626
Spacegroup name	P 21 21 21
Unit cell lengths	82.814, 110.490, 124.414
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.950 - 1.950
R-factor	0.2085
Rwork	0.206
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.782
Data reduction software	DIALS (3.13.0)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.950	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.131	2.687
Number of reflections	83435	8301
<I/σ(I)>	8.1
Completeness [%]	99.5
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20% PEG-3350, 100 mM succinic acid