5HFC

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-09-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 41 3 2
Unit cell lengths	89.445, 89.445, 89.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.001 - 1.851
R-factor	0.1865
Rwork	0.184
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1be9
RMSD bond length	0.012
RMSD bond angle	1.462
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]	40.001	1.936
High resolution limit [Å]	1.851	1.851
Rmerge	0.040	0.448
Number of reflections	10760
<I/σ(I)>	35.543	1
Completeness [%]	98.2	88
Redundancy	6.3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	Peptide was included in protein buffer to a final molar ratio of 2:1 relative to protein. Reservoir solution contained 1.05 M sodium citrate, pH 7.0. Equal amounts (1.5 microliters) of protein (7 mg/mL) and reservoir solution were mixed and equillibrated against 500 microliters of crystallization buffer.