7MGK
TNNI3K complexed with 1-(3,5-dichloro-4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2009-05-08 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 1 |
Unit cell lengths | 64.673, 75.072, 95.235 |
Unit cell angles | 83.28, 85.95, 74.79 |
Refinement procedure
Resolution | 41.508 - 3.100 |
R-factor | 0.1984 |
Rwork | 0.196 |
R-free | 0.23870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | unpublished structure |
RMSD bond length | 0.005 |
RMSD bond angle | 0.882 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | PHENIX (dev_1148) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.900 |
High resolution limit [Å] | 2.800 | 6.030 | 2.800 |
Rmerge | 0.098 | 0.051 | 0.638 |
Total number of observations | 107295 | ||
Number of reflections | 32581 | 4232 | 340 |
<I/σ(I)> | 10.2 | ||
Completeness [%] | 76.7 | 99.7 | 8 |
Redundancy | 3.3 | 3.8 | 1.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 283 | 0.1 M HEPES pH 7.0, 15% tacsimate, and 2% PEG3350 |