9RR6

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	2020-07-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	36.424, 56.575, 60.867
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.250 - 0.933
R-factor	0.1427
Rwork	0.142
R-free	0.15410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.500
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]	31.255	31.255	0.983
High resolution limit [Å]	0.933	2.711	0.933
Rmerge	0.052	0.037	0.473
Rmeas	0.056	0.040	0.591
Rpim	0.022	0.015	0.348
Total number of observations	426407	23757	8397
Number of reflections	73946	3697	3697
<I/σ(I)>	14.29	33.57	1.51
Completeness [%]	93.4	99.9	50.4
Completeness (spherical) [%]	87.8	99.9	30.9
Completeness (ellipsoidal) [%]	93.4	99.9	50.4
Redundancy	5.77	6.43	2.27
CC(1/2)	0.999	0.998	0.699
Anomalous completeness (spherical)	82.0	99.9	12.1
Anomalous completeness	87.7	99.9	20.6
Anomalous redundancy	3.1	3.6	1.6
CC(ano)	-0.257	-0.286	-0.007
|DANO|/σ(DANO)	0.6	0.5	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
0.948 Å	1.000, 1.000, 1.000
0.935 Å	0.000, 0.000, 0.000
0.983 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 A5: 0.1 M HEPES pH 7.5, 2.0 M Ammonium sulfate