9RRD

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	2020-06-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	34.282, 57.843, 61.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.990 - 1.400
R-factor	0.1804
Rwork	0.179
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.320
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]	29.993	29.993	1.467
High resolution limit [Å]	1.400	4.272	1.400
Rmerge	0.081	0.037	0.865
Rmeas	0.088	0.041	0.951
Rpim	0.034	0.016	0.386
Total number of observations	124067	6126	5459
Number of reflections	19402	970	970
<I/σ(I)>	11.52	31.74	1.68
Completeness [%]	82.8	99.2	53.5
Completeness (spherical) [%]	77.7	99.2	30.2
Completeness (ellipsoidal) [%]	82.8	99.2	53.5
Redundancy	6.39	6.32	5.63
CC(1/2)	0.999	0.999	0.608
Anomalous completeness (spherical)	76.8	100.0	29.4
Anomalous completeness	82.1	100.0	52.6
Anomalous redundancy	3.4	3.8	3.0
CC(ano)	-0.293	-0.338	-0.069
|DANO|/σ(DANO)	0.6	0.6	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.497 Å	1.000, 1.000, 1.000
1.359 Å	0.000, 0.000, 0.000
1.422 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		298	Index B9: 1.8 M Ammonium citrate pH 7.0