5OTF
MRCK beta in complex with BDP-00009066
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-12-14 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.88 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.190, 44.056, 91.845 |
| Unit cell angles | 90.00, 107.60, 90.00 |
Refinement procedure
| Resolution | 29.770 - 2.000 |
| R-factor | 0.201 |
| Rwork | 0.200 |
| R-free | 0.22740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uak |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.801 |
| Data reduction software | XDS (2014-01-10) |
| Data scaling software | Aimless (0.3.11) |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.770 | 29.770 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.950 | 2.000 |
| Rmerge | 0.085 | 0.022 | 0.856 |
| Rmeas | 0.102 | 0.027 | 1.021 |
| Rpim | 0.055 | 0.015 | 0.550 |
| Total number of observations | 1100 | 6789 | |
| Number of reflections | 29757 | ||
| <I/σ(I)> | 11.6 | 45.6 | 1.7 |
| Completeness [%] | 99.2 | 93.8 | 94.8 |
| Redundancy | 3.3 | 3.2 | 3.3 |
| CC(1/2) | 0.998 | 0.999 | 0.642 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.6 | 277 | 12-18% PEG 3350, 100mM ammonium sulphate, 100mM sodium potassium tartrate, 100mM bis-tris pH 5.6 |
