9RR4

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	34.203, 57.250, 60.827
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.680 - 1.248
R-factor	0.1651
Rwork	0.164
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.180
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]	29.813	29.813	1.272
High resolution limit [Å]	1.248	3.493	1.248
Rmerge	0.094	0.086	0.333
Rmeas	0.102	0.094	0.365
Rpim	0.040	0.037	0.145
Total number of observations	221306	10842	9908
Number of reflections	33715	1686	1686
<I/σ(I)>	10.62	18.73	3.8
Completeness [%]	99.4	99.9	91.2
Completeness (spherical) [%]	99.4	99.9	91.2
Completeness (ellipsoidal) [%]	99.4	99.9	91.2
Redundancy	6.56	6.43	5.88
CC(1/2)	0.982	0.966	0.956
Anomalous completeness (spherical)	98.8	99.7	87.2
Anomalous completeness	98.8	99.7	87.2
Anomalous redundancy	3.5	3.8	3.2
CC(ano)	-0.194	-0.110	-0.038
|DANO|/σ(DANO)	0.6	0.6	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.219 Å	1.000, 1.000, 1.000
1.172 Å	0.000, 0.000, 0.000
1.182 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: 0.1M HEPES pH 7.5, 2.0M Ammonium sulfate