4ER6
Crystal structure of human DOT1L in complex with inhibitor SGC0946
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-11-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.979310 |
| Spacegroup name | P 65 |
| Unit cell lengths | 149.907, 149.907, 52.839 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.000 - 2.300 |
| R-factor | 0.2169 |
| Rwork | 0.216 |
| R-free | 0.23000 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.044 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.16) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.148 | 49.069 | 2.420 |
| High resolution limit [Å] | 2.300 | 7.270 | 2.300 |
| Rmerge | 0.030 | 0.986 | |
| Total number of observations | 9324 | 49459 | |
| Number of reflections | 30402 | ||
| <I/σ(I)> | 18.3 | 20.9 | 0.8 |
| Completeness [%] | 99.9 | 95.5 | 100 |
| Redundancy | 11.1 | 9.5 | 11.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 3.5 M NaFormate, 0.1 M NaAcet, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
