7P6R

Crystal structure of the FimH-binding decoy module of human glycoprotein 2 (GP2) (crystal form I)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00523
Spacegroup name	P 1
Unit cell lengths	33.040, 46.530, 57.440
Unit cell angles	68.75, 75.87, 72.40

Refinement procedure

Resolution	52.920 - 1.900
R-factor	0.2369
Rwork	0.234
R-free	0.28050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2 model
RMSD bond length	0.007
RMSD bond angle	0.725
Data reduction software	XDS (Feb 5, 2021 BUILT=20210322)
Data scaling software	XSCALE (Feb 5, 2021 BUILT=20210322)
Phasing software	PHASER (2.8.3)
Refinement software	ISOLDE (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.920	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.099	0.509
Rmeas	0.118	0.611
Rpim	0.063	0.333
Number of reflections	22914	2161
<I/σ(I)>	8.8	2.6
Completeness [%]	96.6	91.4
Redundancy	3.5	3.2
CC(1/2)	0.990	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% (v/v) ethylene glycol, 20 mM Na-HEPES pH 7.5, 150 mM NaCl