9RR0

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 ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-01
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.886
Spacegroup name	P 21 21 21
Unit cell lengths	34.223, 57.324, 61.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.300 - 1.399
R-factor	0.1762
Rwork	0.175
R-free	0.20610
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]	30.603	30.603	1.423
High resolution limit [Å]	1.399	3.999	1.399
Rmerge	0.101	0.072	0.513
Rmeas	0.104	0.075	0.529
Rpim	0.025	0.018	0.125
Total number of observations	396765	19692	20002
Number of reflections	23222	1161	1161
<I/σ(I)>	16.27	28.84	5.04
Completeness [%]	94.9	100	95.9
Completeness (spherical) [%]	94.9	100.0	95.9
Completeness (ellipsoidal) [%]	94.9	100.0	95.9
Redundancy	17.09	16.96	17.23
CC(1/2)	0.998	0.998	0.966
Anomalous completeness (spherical)	94.1	100.0	94.2
Anomalous completeness	94.1	100.0	94.2
Anomalous redundancy	9.2	10.1	9.1
CC(ano)	-0.156	-0.085	-0.073
|DANO|/σ(DANO)	0.5	0.4	0.5

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.360 Å	1.000, 1.000, 1.000
1.289 Å	0.000, 0.000, 0.000
1.301 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 A3: 0.1M BIS-TRIS pH 5.5, 2.0M Ammonium sulfate