7QE4

B-trefoil lectin from Salpingoeca rosetta in complex with GalNAc

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	2020-12-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.980107
Spacegroup name	P 21 21 21
Unit cell lengths	57.158, 59.254, 209.612
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.280 - 1.700
Rwork	0.169
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7qe3
RMSD bond length	0.008
RMSD bond angle	1.433
Data reduction software	XDS
Data scaling software	Aimless (1.12.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.190	45.190	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.078	0.039	0.616
Rmeas	0.089	0.045	0.705
Rpim	0.041	0.021	0.339
Number of reflections	79471	79471	79471
<I/σ(I)>	14.6
Completeness [%]	100.0
Redundancy	8.5	7.1	8.3
CC(1/2)	0.999	0.997	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	292	0.1 M MOPSO, Bis-Tris pH 6.5, 100 mM AA Morpheus I, 25 % PEG SMEAR MEDIUM