5KMM
TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(1-naphthyl)urea
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 | 2012-11-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 31 1 2 |
Unit cell lengths | 52.060, 52.060, 226.030 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.220 - 2.120 |
R-factor | 0.2161 |
Rwork | 0.214 |
R-free | 0.26420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4pmm |
RMSD bond length | 0.010 |
RMSD bond angle | 1.070 |
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] | 44.220 | 45.206 | 2.230 |
High resolution limit [Å] | 2.117 | 6.690 | 2.120 |
Rmerge | 0.021 | 0.513 | |
Rmeas | 0.048 | 0.024 | 0.584 |
Rpim | 0.015 | 0.008 | 0.202 |
Total number of observations | 197090 | 6321 | 24532 |
Number of reflections | 20606 | ||
<I/σ(I)> | 30.2 | 83.6 | 4.1 |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 9.6 | 8.7 | 8.3 |
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 |