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 |