9RQZ

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	2023-11-01
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.886
Spacegroup name	P 21 21 21
Unit cell lengths	34.644, 57.250, 61.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	11.450 - 1.300
R-factor	0.1614
Rwork	0.160
R-free	0.18210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.210
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]	29.640	29.640	1.324
High resolution limit [Å]	1.300	3.638	1.300
Rmerge	0.117	0.108	0.272
Rmeas	0.128	0.118	0.296
Rpim	0.050	0.046	0.115
Total number of observations	201453	9703	9880
Number of reflections	30531	1527	1527
<I/σ(I)>	10.73	14.19	5.86
Completeness [%]	99.8	99.7	97.1
Completeness (spherical) [%]	99.8	99.7	97.1
Completeness (ellipsoidal) [%]	99.8	99.7	97.1
Redundancy	6.6	6.35	6.47
CC(1/2)	0.982	0.969	0.953
Anomalous completeness (spherical)	99.4	99.2	94.6
Anomalous completeness	99.4	99.2	94.6
Anomalous redundancy	3.5	3.7	3.4
CC(ano)	-0.053	-0.095	-0.052
|DANO|/σ(DANO)	0.7	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.221 Å	1.000, 1.000, 1.000
1.218 Å	0.000, 0.000, 0.000
1.216 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