4ER3
Crystal Structure of Human DOT1L in complex with inhibitor EPZ004777
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 | 2011-11-29 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.979310 |
| Spacegroup name | P 65 |
| Unit cell lengths | 155.705, 155.705, 48.486 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.000 - 2.400 |
| R-factor | 0.2519 |
| Rwork | 0.250 |
| R-free | 0.28190 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.154 |
| 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] | 47.859 | 45.626 | 2.530 |
| High resolution limit [Å] | 2.400 | 7.590 | 2.400 |
| Rmerge | 0.054 | 0.715 | |
| Total number of observations | 7683 | 40829 | |
| Number of reflections | 26567 | ||
| <I/σ(I)> | 12.7 | 25.5 | 3 |
| Completeness [%] | 99.7 | 90.2 | 100 |
| Redundancy | 11 | 9.5 | 10.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 1.6M (NH4)2SO4, 0.01M MgCl2, 0.1M NaCaCo, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
