5MW4
Crystal structure of Dot1L in complex with inhibitor CPD7 [N-(3-(((R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)(methyl)amino)propyl)-2-(3-(2-chloro-3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)ureido)acetamide]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.99999 |
| Spacegroup name | P 63 |
| Unit cell lengths | 158.360, 158.360, 74.590 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.720 - 2.190 |
| R-factor | 0.184 |
| Rwork | 0.184 |
| R-free | 0.20200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1nw3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.250 |
| High resolution limit [Å] | 2.190 | 2.190 |
| Number of reflections | 54968 | |
| <I/σ(I)> | 15.35 | 2.05 |
| Completeness [%] | 99.9 | 99.2 |
| Redundancy | 10.3 | 9.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.92M Lithium sulfate monohydrate, 0.1M Ammonium sulfate, 0.1M Sodium citrate tribasic dihydrate |
