6AR4

Crystal structure of PICK1 in complex with the small molecule inhibitor 1o

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	2012-03-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 32
Unit cell lengths	54.311, 54.311, 77.633
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.630 - 1.690
R-factor	0.1588
Rwork	0.157
R-free	0.18970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hpk
RMSD bond length	0.032
RMSD bond angle	2.856
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP (v1.0)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.030	47.030	1.720
High resolution limit [Å]	1.690	9.100	1.690
Rmerge	0.062	0.020	1.243
Rmeas	0.069	0.023	1.402
Rpim	0.030	0.010	0.635
Number of reflections	28410	146	1403
<I/σ(I)>	16.4
Completeness [%]	99.1	78	97.8
Redundancy	5.1	5.1	4.4
CC(1/2)	0.999	0.999	0.494

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	25% PEG3350, 0.1M BisTRIS pH 6.4