5N84
TTK kinase domain in complex with Mps-BAY2b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-16 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.976 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 71.178, 112.199, 115.983 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.730 - 2.300 |
R-factor | 0.20726 |
Rwork | 0.204 |
R-free | 0.26068 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5n7v |
RMSD bond length | 0.017 |
RMSD bond angle | 1.852 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | AMoRE |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.730 | 2.380 |
High resolution limit [Å] | 2.290 | 2.290 |
Rmerge | 0.050 | |
Rpim | 0.035 | 0.710 |
Number of reflections | 20978 | 2044 |
<I/σ(I)> | 16.1 | 1.6 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 5.5 | 5.7 |
CC(1/2) | 0.999 | 0.810 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 293 | 32 - 37% PEG400 (Acros, Geel, Belgium), 0.1 M Na/K phosphate pH 6.3 and 250 mM NaCl |