6BJO

PICK1 PDZ domain in complex with the small molecule inhibitor BIO124.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 32
Unit cell lengths	54.011, 54.011, 77.873
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.010 - 1.750
R-factor	0.1402
Rwork	0.139
R-free	0.15710
RMSD bond length	0.038
RMSD bond angle	3.818
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.750
Number of reflections	25511
<I/σ(I)>	13.9
Completeness [%]	98.3
Redundancy	2.9
CC(1/2)	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		280	0.1M BisTRIS pH 5.5 25% PEG3350