9RR2

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 EIGER2 X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	34.428, 57.566, 61.542
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.050 - 1.399
R-factor	0.1841
Rwork	0.183
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.260
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]	29.547	29.547	1.429
High resolution limit [Å]	1.399	4.064	1.399
Rmerge	0.073	0.054	0.733
Rmeas	0.081	0.059	0.821
Rpim	0.032	0.024	0.366
Total number of observations	136115	6873	5380
Number of reflections	22469	1123	1123
<I/σ(I)>	13.13	34.55	1.83
Completeness [%]	90.6	100	76.7
Completeness (spherical) [%]	90.6	100.0	76.7
Completeness (ellipsoidal) [%]	90.6	100.0	76.7
Redundancy	6.06	6.12	4.79
CC(1/2)	0.997	0.994	0.684
Anomalous completeness (spherical)	88.5	100.0	73.9
Anomalous completeness	88.5	100.0	73.9
Anomalous redundancy	3.3	3.6	2.6
CC(ano)	-0.294	-0.500	0.035
|DANO|/σ(DANO)	0.7	0.6	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.379 Å	1.000, 1.000, 1.000
1.345 Å	0.000, 0.000, 0.000
1.385 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 B8: 1.4 M Sodium citrate, 0.1 M HEPES pH 7.5