7P6T

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-08
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	C 1 2 1
Unit cell lengths	90.150, 33.660, 59.630
Unit cell angles	90.00, 111.84, 90.00

Refinement procedure

Resolution	28.970 - 1.400
R-factor	0.1966
Rwork	0.195
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Refined model of crystal form II of the same protein (PDB D_1292117105)
RMSD bond length	0.003
RMSD bond angle	0.675
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]	28.970	1.474
High resolution limit [Å]	1.400	1.400
Rmerge	0.104	3.379
Rmeas	0.112	3.663
Rpim	0.042	1.396
Number of reflections	32721	4653
<I/σ(I)>	8.6	0.6
Completeness [%]	98.4	96.84
Redundancy	6.9	6.7
CC(1/2)	1.000	0.485

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	5% (w/v) PEG 20K, 25% (w/v) 1,1,1-tris(hydroxymethyl) propane, 0.1 M MOPSO/bis-tris pH 6.5, 1% (w/v) NDSB 195, 0.01 M spermine, 0.01 M spermidine, 0.01 M 1,4-diaminobutane, 0.01 M DL-ornithine, 20 mM Na-HEPES pH 7.5, 150 mM NaCl