9RR1

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	2018-10-01
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	34.483, 57.670, 61.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.090 - 1.500
R-factor	0.1837
Rwork	0.182
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.360
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]	30.095	30.095	1.550
High resolution limit [Å]	1.500	4.335	1.500
Rmerge	0.093	0.037	0.772
Rmeas	0.101	0.040	0.844
Rpim	0.040	0.016	0.336
Total number of observations	120142	5998	5566
Number of reflections	18767	938	938
<I/σ(I)>	11.1	32.25	2.02
Completeness [%]	95.9	100	73.1
Completeness (spherical) [%]	92.4	100.0	51.0
Completeness (ellipsoidal) [%]	95.9	100.0	73.1
Redundancy	6.4	6.39	5.93
CC(1/2)	0.999	0.999	0.730
Anomalous completeness (spherical)	91.8	100.0	48.4
Anomalous completeness	95.4	100.0	70.1
Anomalous redundancy	3.4	3.9	3.2
CC(ano)	-0.133	-0.438	-0.011
|DANO|/σ(DANO)	0.7	0.6	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.608 Å	1.000, 1.000, 1.000
1.445 Å	0.000, 0.000, 0.000
1.441 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 C5: 60% "Tacsimate" pH 7.0