6SPV

Crystal structure of PDZ1-2 from PSD-95

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	80
Detector technology	PIXEL
Collection date	2014-07-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.920
Spacegroup name	I 41
Unit cell lengths	50.380, 50.380, 178.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.480 - 2.040
Rwork	0.224
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rl7 3rl8
RMSD bond length	0.006
RMSD bond angle	0.996
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]	48.480	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.050	0.547
Number of reflections	14015	5594
<I/σ(I)>	24.4	2.8
Completeness [%]	99.4	97.6
Redundancy	11.1	5.5
CC(1/2)	0.999	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.2 M calcium acetate; 0.1 M sodium cacodylate; 40% v/v PEG 400