5KMJ
TrkA JM-kinase with {N}-(2-pyridylmethyl)-2-[2-(2-thienyl)indol-1-yl]acetamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-03-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 31 1 2 |
| Unit cell lengths | 52.271, 52.271, 225.525 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.550 - 2.040 |
| R-factor | 0.1956 |
| Rwork | 0.194 |
| R-free | 0.22570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4pmm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | BUSTER |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 22.550 | 45.105 | 2.160 |
| High resolution limit [Å] | 2.045 | 6.470 | 2.040 |
| Rmerge | 0.044 | 0.484 | |
| Rmeas | 0.082 | 0.048 | 0.537 |
| Rpim | 0.026 | 0.016 | 0.169 |
| Total number of observations | 227022 | 6962 | 32704 |
| Number of reflections | 22948 | ||
| <I/σ(I)> | 18.7 | 39.9 | 4.8 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 9.9 | 8.7 | 9.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 50mM MES pH 6.5, 150 mM NaCl, 5mM TCEP, 0.1% beta-OctylGlucoside |
