5D13

Third PDZ domain (PDZ3) of PSD-95 complexed with CFMOC-KKETEV peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1
Spacegroup name	H 3
Unit cell lengths	84.940, 84.940, 210.192
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.499 - 2.151
R-factor	0.2125
Rwork	0.210
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tp3
RMSD bond length	0.010
RMSD bond angle	1.190
Data reduction software	MOSFLM (7.1.0)
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.8.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.500	2.220
High resolution limit [Å]	2.150	2.150
Rmerge	0.090	0.715
Rpim	0.036	0.339
Total number of observations	206411	13352
Number of reflections	30723
<I/σ(I)>	10.5	1.5
Completeness [%]	100.0	99.9
Redundancy	6.7	5
CC(1/2)	0.991	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	295	20 mM HEPES 100 mM NaCl 1.8 M tri-sodium citrate