9RRA

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	2018-06-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	34.482, 57.188, 60.635
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.600 - 1.599
R-factor	0.1718
Rwork	0.170
R-free	0.20550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.210
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]	41.603	41.603	1.627
High resolution limit [Å]	1.599	4.507	1.599
Rmerge	0.067	0.062	0.242
Rmeas	0.073	0.067	0.265
Rpim	0.029	0.027	0.106
Total number of observations	105757	5108	4711
Number of reflections	16440	822	822
<I/σ(I)>	17.05	29.69	5.9
Completeness [%]	99.9	100	98
Completeness (spherical) [%]	99.9	100.0	98.0
Completeness (ellipsoidal) [%]	99.9	100.0	98.0
Redundancy	6.43	6.21	5.73
CC(1/2)	0.998	0.997	0.965
Anomalous completeness (spherical)	99.6	100.0	93.0
Anomalous completeness	99.6	100.0	93.0
Anomalous redundancy	3.5	3.8	3.1
CC(ano)	-0.239	-0.240	0.009
|DANO|/σ(DANO)	0.7	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.480 Å	1.000, 1.000, 1.000
1.464 Å	0.000, 0.000, 0.000
1.476 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 A3: 0.1M BIS-TRIS pH 5.5, 2.0M Ammonium sulfate