5IC3

CAL PDZ domain with peptide and inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-24
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	32.772, 48.252, 51.639
Unit cell angles	90.00, 101.47, 90.00

Refinement procedure

Resolution	19.290 - 1.700
R-factor	0.177
Rwork	0.174
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e34
RMSD bond length	0.007
RMSD bond angle	1.059
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.290
High resolution limit [Å]	1.700	1.700
Rmerge	0.062	0.686
Number of reflections	17472
<I/σ(I)>	23.78
Completeness [%]	99.9
Redundancy	7.51

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	291	35% PEG3350, 100mM NaCl, 100mM Tris pH7.4