3ZH8

A novel small molecule aPKC inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	199
Detector technology	CCD
Collection date	2008-01-27
Detector	ADSC CCD
Spacegroup name	P 31
Unit cell lengths	113.580, 113.580, 82.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.233 - 2.739
R-factor	0.2126
Rwork	0.210
R-free	0.25680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zrz
RMSD bond length	0.003
RMSD bond angle	0.687
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.210	2.890
High resolution limit [Å]	2.740	2.740
Rmerge	0.100	0.620
Number of reflections	31307
<I/σ(I)>	7.4	1.24
Completeness [%]	95.6	95.1
Redundancy	1.94	1.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				0.2M AMMONIUM IODIDE AND 20%(W/V) PEG3350.