9RRB

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	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-01
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.886
Spacegroup name	P 21 21 21
Unit cell lengths	34.462, 57.564, 61.092
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.020 - 1.400
R-factor	0.179
Rwork	0.178
R-free	0.19660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.120
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]	30.016	30.016	1.426
High resolution limit [Å]	1.400	3.929	1.400
Rmerge	0.088	0.070	0.357
Rmeas	0.096	0.076	0.389
Rpim	0.037	0.031	0.150
Total number of observations	160694	7687	7755
Number of reflections	24530	1227	1226
<I/σ(I)>	11.37	15.01	5.75
Completeness [%]	99.7	99.8	94.8
Completeness (spherical) [%]	99.7	99.8	94.8
Completeness (ellipsoidal) [%]	99.7	99.8	94.8
Redundancy	6.55	6.26	6.33
CC(1/2)	0.986	0.971	0.922
Anomalous completeness (spherical)	99.4	99.5	90.5
Anomalous completeness	99.4	99.5	90.5
Anomalous redundancy	3.5	3.7	3.4
CC(ano)	-0.065	-0.063	-0.027
|DANO|/σ(DANO)	0.8	0.4	1.0

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.293 Å	1.000, 1.000, 1.000
1.300 Å	0.000, 0.000, 0.000
1.332 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 C3: 2.4M Sodium malonate pH 7.0