7F7I

Stapled Peptide Inhibitor in complex with PSD95 GK domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-17
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.97799
Spacegroup name	P 1
Unit cell lengths	51.029, 51.954, 144.500
Unit cell angles	91.78, 91.43, 120.97

Refinement procedure

Resolution	33.523 - 2.595
R-factor	0.2167
Rwork	0.214
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uat
RMSD bond length	0.008
RMSD bond angle	1.225
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.595	7.050	2.600
Rmerge	0.147	0.055	0.694
Rmeas	0.171	0.064	0.811
Rpim	0.087	0.032	0.417
Number of reflections	37969	1943	1893
<I/σ(I)>	5
Completeness [%]	97.2	98.8	97.1
Redundancy	3.8	3.9	3.7
CC(1/2)		0.995	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	35 % w/v PEP 629, 100 mM HEPES (pH7.5)