8HU2

Rattus Syntenin-1 PDZ domain with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2022-04-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 31 2 1
Unit cell lengths	71.098, 71.098, 73.072
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.090 - 1.600
R-factor	0.2025
Rwork	0.200
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g1e
RMSD bond length	0.005
RMSD bond angle	0.772
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.090	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.081	0.449
Number of reflections	28703	1867
<I/σ(I)>	34.2	4.93
Completeness [%]	99.8
Redundancy	14.6
CC(1/2)	0.998	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	1.2 M sodium phosphate monobasic, 0.8 M potassium phosphate dibasic, 0.1 M CAPS/sodium hydroxide (pH 10.5), 0.2 M lithium sulfate