5HFF

The third PDZ domain from the synaptic protein PSD-95 (G330T, H372A double mutant) in complex with a mutant C-terminal peptide derived from CRIPT (T-2F)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791833
Spacegroup name	P 41 3 2
Unit cell lengths	89.575, 89.575, 89.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.569 - 1.749
R-factor	0.1791
Rwork	0.174
R-free	0.22130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1be9
RMSD bond length	0.013
RMSD bond angle	1.396
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10pre_2104: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.569	1.819
High resolution limit [Å]	1.749	1.749
Rmerge	0.063
Number of reflections	12880
<I/σ(I)>	50.222	1.826
Completeness [%]	99.3	94
Redundancy	20.3	20.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.75	289	Peptide was included in protein buffer to a final molar ratio of 2:1 relative to protein. Reservoir solution contained 1.2 M sodium citrate, pH 6.75. Equal amounts (1.5 microliters) of protein (7 mg/mL) and reservoir solution were mixed and equillibrated against 500 microliters of crystallization buffer.