9RR9

Galectin-3 with a bound inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 4 2 2
Unit cell lengths	88.411, 88.411, 108.376
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.210 - 1.800
R-factor	0.1939
Rwork	0.193
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.206	44.206	1.842
High resolution limit [Å]	1.800	5.101	1.800
Rmerge	0.142	0.061	1.507
Rmeas	0.147	0.063	1.577
Rpim	0.040	0.017	0.457
Total number of observations	526392	26084	23150
Number of reflections	39811	1991	1991
<I/σ(I)>	12.95	37.1	1.76
Completeness [%]	98.3	100	74.8
Completeness (spherical) [%]	98.3	100.0	74.8
Completeness (ellipsoidal) [%]	98.3	100.0	74.8
Redundancy	13.22	13.1	11.63
CC(1/2)	0.999	0.999	0.678
Anomalous completeness (spherical)	98.2	100.0	74.5
Anomalous completeness	98.2	100.0	74.5
Anomalous redundancy	7.0	7.8	6.1
CC(ano)	-0.138	-0.388	-0.033
|DANO|/σ(DANO)	0.7	0.8	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.796 Å	1.000, 1.000, 1.000
1.796 Å	0.000, 0.000, 0.000
1.742 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Index A6: 0.1 M Tris pH 8.5, 2.0 M Ammonium sulfate