6DF4
TAF1-BD2 in complex with Cpd8 (6-(but-3-en-1-yl)-4-(3-(morpholine-4-carbonyl)phenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-10-20 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.808, 59.654, 60.579 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 12.990 - 1.300 |
| R-factor | 0.172 |
| Rwork | 0.172 |
| R-free | 0.18700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5i1q |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | AutoProcess |
| Phasing software | PHASER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 12.990 | 1.350 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Number of reflections | 307048 | |
| <I/σ(I)> | 32.2 | |
| Completeness [%] | 99.7 | |
| Redundancy | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 277 | 0.1 M BIS-TRIS pH 6.5, 28% w/v PEG MME 2000 |
