7R55

B-trefoil lectin from Salpingoeca rosetta in complex with Gb3

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978565
Spacegroup name	P 21 21 21
Unit cell lengths	57.341, 58.997, 210.306
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.180 - 1.840
Rwork	0.184
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7qe4
RMSD bond length	0.017
RMSD bond angle	2.103
Data reduction software	XDS
Data scaling software	Aimless (1.12.12)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.180	45.140	1.880
High resolution limit [Å]	1.840	9.010	1.840
Rmerge	0.093	0.025	1.034
Rmeas	0.106	0.028	1.185
Rpim	0.050	0.013	0.572
Number of reflections	62904	3696	3696
<I/σ(I)>	11.8
Completeness [%]	99.8
Redundancy	8.2	7.1	7.8
CC(1/2)	0.999	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	0.1 M MOPSO, Bis-Tris pH 6.5, 100 mM amino acids Morpheus I, 35 % PEG SMEAR MEDIUM