6SPZ

Crystal structure of PDZ1-2 from PSD-95 with peptide ligand sequence RRESEI bound to both domains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2014-07-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	I 41
Unit cell lengths	50.500, 50.500, 176.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.549 - 2.080
Rwork	0.200
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rl7 3rl8
RMSD bond length	0.006
RMSD bond angle	1.139
Data reduction software	xia2
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073 2014/05/25)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.550	2.130
High resolution limit [Å]	2.080	2.080
Rmerge	0.075	0.538
Number of reflections	13236	980
<I/σ(I)>	14.5	2.7
Completeness [%]	100.0	99.9
Redundancy	7	3.8
CC(1/2)	0.998	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277	0.2 M NaCl, 0.1 M Na/K phosphate, 50% v/v PEG 200. Matrix microseeding with Apo crystal form (PDB ID: 6spv).