9RR8

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	2017-05-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	34.497, 57.528, 61.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.640 - 1.300
R-factor	0.1929
Rwork	0.192
R-free	0.20260
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]	30.598	30.598	1.324
High resolution limit [Å]	1.300	3.639	1.300
Rmerge	0.045	0.036	0.276
Rmeas	0.049	0.039	0.302
Rpim	0.019	0.015	0.119
Total number of observations	197291	10216	9301
Number of reflections	30580	1529	1529
<I/σ(I)>	20.8	43.25	5.49
Completeness [%]	99.8	99.9	95.7
Completeness (spherical) [%]	99.8	99.9	95.7
Completeness (ellipsoidal) [%]	99.8	99.9	95.7
Redundancy	6.45	6.68	6.08
CC(1/2)	0.999	0.999	0.955
Anomalous completeness (spherical)	98.6	100.0	92.4
Anomalous completeness	98.6	100.0	92.4
Anomalous redundancy	3.4	3.9	3.3
CC(ano)	-0.326	-0.384	-0.022
|DANO|/σ(DANO)	0.7	0.6	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.222 Å	1.000, 1.000, 1.000
1.212 Å	0.000, 0.000, 0.000
1.225 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