8AAO

Crystal structure of the PDZ tandem of syntenin in complex with compound 95

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972423
Spacegroup name	C 1 2 1
Unit cell lengths	102.206, 48.257, 74.942
Unit cell angles	90.00, 120.55, 90.00

Refinement procedure

Resolution	44.010 - 2.469
R-factor	0.2063
Rwork	0.203
R-free	0.27920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n99
RMSD bond length	0.008
RMSD bond angle	1.050
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (11-DEC-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.010	2.557
High resolution limit [Å]	2.469	2.469
Rmerge	0.055	0.663
Rpim	0.026	0.305
Number of reflections	9873	1149
<I/σ(I)>	17.69
Completeness [%]	85.7
Redundancy	5.4
CC(1/2)	0.999	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100mM sodium acetate 200mM ammonium acetate 20% PEG 3350