9RR7

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	2020-06-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	36.525, 56.986, 61.028
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.340 - 1.383
R-factor	0.1779
Rwork	0.177
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.320
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]	31.341	31.341	1.479
High resolution limit [Å]	1.383	4.133	1.383
Rmerge	0.157	0.057	1.355
Rmeas	0.171	0.063	1.466
Rpim	0.067	0.025	0.556
Total number of observations	144319	6818	7667
Number of reflections	22145	1107	1107
<I/σ(I)>	8.09	24.66	1.51
Completeness [%]	93.3	100	54.8
Completeness (spherical) [%]	82.8	100.0	23.1
Completeness (ellipsoidal) [%]	93.3	100.0	54.8
Redundancy	6.52	6.16	6.93
CC(1/2)	0.997	0.999	0.515
Anomalous completeness (spherical)	82.2	100.0	23.5
Anomalous completeness	93.2	100.0	56.8
Anomalous redundancy	3.5	3.6	3.6
CC(ano)	-0.140	-0.453	-0.045
|DANO|/σ(DANO)	0.7	0.7	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.521 Å	1.000, 1.000, 1.000
1.379 Å	0.000, 0.000, 0.000
1.428 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 B9: 1.8 M Ammonium citrate pH 7.0