9RR5

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	2019-09-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	35.938, 57.581, 63.135
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.570 - 1.461
R-factor	0.1801
Rwork	0.179
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.520
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]	31.567	31.567	1.510
High resolution limit [Å]	1.461	4.223	1.461
Rmerge	0.098	0.058	0.919
Rmeas	0.107	0.064	1.014
Rpim	0.042	0.026	0.424
Total number of observations	137206	6572	5975
Number of reflections	21479	1074	1074
<I/σ(I)>	10.59	27.75	1.81
Completeness [%]	96.1	100	73.6
Completeness (spherical) [%]	91.7	100.0	48.3
Completeness (ellipsoidal) [%]	96.1	100.0	73.6
Redundancy	6.39	6.12	5.56
CC(1/2)	0.998	0.997	0.638
Anomalous completeness (spherical)	91.2	100.0	46.5
Anomalous completeness	95.8	100.0	71.3
Anomalous redundancy	3.4	3.6	3.0
CC(ano)	-0.226	-0.328	0.014
|DANO|/σ(DANO)	0.7	0.7	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.577 Å	1.000, 1.000, 1.000
1.398 Å	0.000, 0.000, 0.000
1.425 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 C3: 2.4 M Na-malonate pH 7.0