4UU5

CRYSTAL STRUCTURE OF THE PDZ DOMAIN OF PALS1 IN COMPLEX WITH THE CRB PEPTIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-25
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 41 2 2
Unit cell lengths	74.730, 74.730, 42.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.842 - 1.230
R-factor	0.1688
Rwork	0.168
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1va8
RMSD bond length	0.015
RMSD bond angle	1.936
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: DEV_1839))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.840	1.260
High resolution limit [Å]	1.230	1.230
Rmerge	0.040	0.990
Number of reflections	35567
<I/σ(I)>	17.7	1.9
Completeness [%]	99.7	98.7
Redundancy	6.2	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		0.1M HEPES (PH 7.29), 2.68M NA CHLORIDE