3IW4

Crystal structure of PKC alpha in complex with NVP-AEB071

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97880
Spacegroup name	P 21 21 21
Unit cell lengths	43.868, 100.669, 251.335
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.420 - 2.800
R-factor	0.19625
Rwork	0.192
R-free	0.27703
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.424
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.920
High resolution limit [Å]	2.800	2.800
Rmerge	0.138	0.664
Number of reflections	28331	3185
<I/σ(I)>	9.21	2.3
Completeness [%]	99.5	98.5
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	278	protein solution: 12mg/mL in 0.2M NaCl, 0.05M imidazole, pH8.0, 2mM TCEP, 1mM NAF, 2% glycerol, reservoir solution: 1mL 22% polyethyleneglycol 3350, 0.2M di-ammonium-hydrogen citrate, pH5.1, VAPOR DIFFUSION, HANGING DROP, temperature 278K