9RR3

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	34.425, 57.474, 61.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.060 - 1.351
R-factor	0.1805
Rwork	0.180
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.150
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]	29.533	29.533	1.374
High resolution limit [Å]	1.351	3.779	1.351
Rmerge	0.090	0.072	0.294
Rmeas	0.098	0.079	0.319
Rpim	0.038	0.030	0.123
Total number of observations	180084	8715	8859
Number of reflections	27339	1367	1367
<I/σ(I)>	11.94	19.02	4.33
Completeness [%]	99.9	100	98.4
Completeness (spherical) [%]	99.9	100.0	98.4
Completeness (ellipsoidal) [%]	99.9	100.0	98.4
Redundancy	6.59	6.38	6.48
CC(1/2)	0.994	0.995	0.966
Anomalous completeness (spherical)	99.6	99.7	96.3
Anomalous completeness	99.6	99.7	96.3
Anomalous redundancy	3.5	3.8	3.5
CC(ano)	-0.059	-0.082	-0.194
|DANO|/σ(DANO)	0.7	0.6	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.298 Å	1.000, 1.000, 1.000
1.255 Å	0.000, 0.000, 0.000
1.267 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