9RQW

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	2023-02-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	35.807, 57.080, 60.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.540 - 1.344
R-factor	0.1884
Rwork	0.187
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.160
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]	28.540	28.540	1.385
High resolution limit [Å]	1.344	3.936	1.344
Rmerge	0.083	0.059	0.712
Rmeas	0.091	0.065	0.787
Rpim	0.036	0.025	0.332
Total number of observations	161014	8064	6701
Number of reflections	24896	1245	1245
<I/σ(I)>	9.98	20.19	1.86
Completeness [%]	96.2	100	90.8
Completeness (spherical) [%]	87.4	100.0	52.0
Completeness (ellipsoidal) [%]	96.2	100.0	90.8
Redundancy	6.47	6.48	5.38
CC(1/2)	0.997	0.996	0.758
Anomalous completeness (spherical)	86.9	100.0	51.4
Anomalous completeness	96.1	100.0	91.1
Anomalous redundancy	3.4	3.8	2.9
CC(ano)	-0.275	-0.410	-0.079
|DANO|/σ(DANO)	0.6	0.4	0.5

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.570 Å	1.000, 1.000, 1.000
1.270 Å	0.000, 0.000, 0.000
1.269 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 C5: 60% "Tacsimate" pH 7.0