9RQY

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	2023-12-01
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.886
Spacegroup name	P 41 21 2
Unit cell lengths	48.529, 48.529, 117.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.550 - 1.300
R-factor	0.1903
Rwork	0.189
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.240
Data reduction software	autoPROC
Data scaling software	autoPROC (0.7.15)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.553	30.553	1.347
High resolution limit [Å]	1.300	3.761	1.300
Rmerge	0.104	0.068	0.765
Rmeas	0.110	0.072	0.810
Rpim	0.035	0.023	0.263
Total number of observations	326213	15388	15175
Number of reflections	32994	1650	1650
<I/σ(I)>	10.45	23.75	2.49
Completeness [%]	96.5	100	76.5
Completeness (spherical) [%]	92.6	100.0	46.0
Completeness (ellipsoidal) [%]	96.5	100.0	76.5
Redundancy	9.89	9.33	9.2
CC(1/2)	0.998	0.998	0.911
Anomalous completeness (spherical)	92.3	100.0	45.2
Anomalous completeness	96.4	100.0	75.8
Anomalous redundancy	5.3	5.6	5.0
CC(ano)	-0.245	-0.229	-0.152
|DANO|/σ(DANO)	0.6	0.5	0.5

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.346 Å	1.000, 1.000, 1.000
1.346 Å	0.000, 0.000, 0.000
1.221 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	2.1M DL-Malic acid pH 7.0