7MGJ
TNNI3K complexed with N-methyl-4-(4-(3-(3-(trifluoromethyl) phenyl) ureido) phenoxy)picolinamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2008-06-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 |
| Unit cell lengths | 84.183, 91.623, 88.154 |
| Unit cell angles | 93.33, 117.69, 113.54 |
Refinement procedure
| Resolution | 43.960 - 2.950 |
| R-factor | 0.1967 |
| Rwork | 0.195 |
| R-free | 0.22760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | unpublished structure |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.333 |
| 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] | 80.000 | 80.000 | 3.040 |
| High resolution limit [Å] | 2.912 | 6.750 | 2.950 |
| Rmerge | 0.089 | 0.045 | 0.464 |
| Number of reflections | 43990 | 3649 | 3627 |
| <I/σ(I)> | 11.7 | ||
| Completeness [%] | 98.9 | 98.3 | 97.4 |
| Redundancy | 3.8 | 3.9 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.3 M NaK tartrate, 0.1M HEPES pH7 |
