4E47
SET7/9 in complex with inhibitor (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6- sulfonamide and S-adenosylmethionine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-24 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97932 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 117.343, 133.799, 136.865 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.880 - 2.000 |
| R-factor | 0.1616 |
| Rwork | 0.160 |
| R-free | 0.20070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3m53 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 72406 | |
| <I/σ(I)> | 22.6 | 2.7 |
| Completeness [%] | 99.5 | 92.9 |
| Redundancy | 9.2 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 40% PEG3350, 0.1 M Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
