9RQX

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	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-22
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.886
Spacegroup name	P 21 21 21
Unit cell lengths	36.229, 56.507, 60.566
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.500 - 1.398
R-factor	0.1858
Rwork	0.185
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
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]	30.499	30.499	1.424
High resolution limit [Å]	1.398	3.915	1.398
Rmerge	0.107	0.107	0.333
Rmeas	0.114	0.114	0.352
Rpim	0.037	0.037	0.113
Total number of observations	242468	11635	11680
Number of reflections	25203	1260	1260
<I/σ(I)>	13.88	19.95	5.66
Completeness [%]	99.8	99.7	97.1
Completeness (spherical) [%]	99.8	99.7	97.1
Completeness (ellipsoidal) [%]	99.8	99.7	97.1
Redundancy	9.62	9.23	9.27
CC(1/2)	0.988	0.976	0.965
Anomalous completeness (spherical)	99.7	99.7	94.8
Anomalous completeness	99.7	99.7	94.8
Anomalous redundancy	5.1	5.4	4.9
CC(ano)	-0.613	-0.710	0.039
|DANO|/σ(DANO)	0.6	0.4	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.305 Å	1.000, 1.000, 1.000
1.299 Å	0.000, 0.000, 0.000
1.306 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 B8: 0.1M HEPES pH 7.5, 1.4M Sodium citrate tribasic dihydrate