5KTX
CREBBP bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 277 |
Detector technology | CCD |
Collection date | 2014-04-16 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.255, 49.320, 80.253 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.660 - 1.270 |
R-factor | 0.1659 |
Rwork | 0.166 |
R-free | 0.17210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.872 |
Data reduction software | DENZO |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | PHENIX (dev-2363_2363) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 24.660 | 24.660 | 1.300 |
High resolution limit [Å] | 1.270 | 5.680 | 1.270 |
Rmerge | 0.030 | 0.298 | |
Number of reflections | 36093 | ||
<I/σ(I)> | 25.9 | 14.5 | 2.6 |
Completeness [%] | 96.0 | 98.1 | 70.8 |
Redundancy | 6.4 | 6 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 287 | 0.2 M potassium thiocyanate, 0.1 M Bis-Tris pH 5.5, 5% v/v ethylene glycol, 23% PEG 3350 |