2JED

The crystal structure of the kinase domain of the protein kinase C theta in complex with NVP-XAA228 at 2.32A resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2002-09-06
Detector	MARRESEARCH
Spacegroup name	P 65
Unit cell lengths	152.172, 152.172, 74.837
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.880 - 2.320
R-factor	0.188
Rwork	0.186
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fot
RMSD bond length	0.012
RMSD bond angle	1.445
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.360
High resolution limit [Å]	2.320	2.320
Rmerge	0.060	0.480
Number of reflections	42831
<I/σ(I)>	10.4
Completeness [%]	99.7	100
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	VAPOR DIFFUSION AT 4C PROTEIN SOLUTION: 10MG/ML PROTEIN IN 0.2M NACL, 0.05M IMIDAZOLE, 0.001M NAF, 0.05M TCEP, PH = 8.0 RESERVOIR SOLUTION: 0.1 M NA-CACODYLATE PH = 6.5 24% MPD (V/V) 4% PEG8000 (W/V) DROP: 1:1 SMALL ORGANIC MOLECULES LIKE 2,5-HEXANEDIOL AND SULFOBETAINE-195 HAVE A POSITIVE EFFECT ON THE CRYSTAL GROWTH