9RRC

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	2019-10-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	34.690, 57.317, 61.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.810 - 1.400
R-factor	0.1739
Rwork	0.173
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.220
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]	41.809	41.809	1.427
High resolution limit [Å]	1.400	3.932	1.400
Rmerge	0.061	0.062	0.429
Rmeas	0.067	0.068	0.471
Rpim	0.026	0.027	0.192
Total number of observations	158115	7810	6910
Number of reflections	24570	1229	1228
<I/σ(I)>	16.74	33.54	4.01
Completeness [%]	99.6	100	92
Completeness (spherical) [%]	99.6	100.0	92.0
Completeness (ellipsoidal) [%]	99.6	100.0	92.0
Redundancy	6.44	6.35	5.63
CC(1/2)	0.998	0.996	0.906
Anomalous completeness (spherical)	98.9	100.0	87.7
Anomalous completeness	98.9	100.0	87.7
Anomalous redundancy	3.4	3.7	3.0
CC(ano)	-0.473	-0.634	-0.170
|DANO|/σ(DANO)	0.6	0.6	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.356 Å	1.000, 1.000, 1.000
1.302 Å	0.000, 0.000, 0.000
1.312 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