9RRE

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	2018-04-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	34.287, 57.304, 61.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.860 - 1.250
R-factor	0.1701
Rwork	0.169
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.250
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]	30.663	30.663	1.274
High resolution limit [Å]	1.250	3.498	1.250
Rmerge	0.044	0.032	0.367
Rmeas	0.048	0.035	0.404
Rpim	0.018	0.013	0.166
Total number of observations	224191	11224	9631
Number of reflections	34024	1701	1701
<I/σ(I)>	18.62	46.9	3.29
Completeness [%]	99.6	100	93.3
Completeness (spherical) [%]	99.6	100.0	93.3
Completeness (ellipsoidal) [%]	99.6	100.0	93.3
Redundancy	6.59	6.6	5.66
CC(1/2)	0.999	0.999	0.935
Anomalous completeness (spherical)	99.5	100.0	91.7
Anomalous completeness	99.5	100.0	91.7
Anomalous redundancy	3.5	3.8	3.0
CC(ano)	-0.211	-0.300	-0.062
|DANO|/σ(DANO)	0.6	0.6	0.5

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.221 Å	1.000, 1.000, 1.000
1.190 Å	0.000, 0.000, 0.000
1.178 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 A4: 0.1M BIS-TRIS pH 6.5, 2.0M Ammonium sulfate