5KTW
CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 173 |
Detector technology | CCD |
Collection date | 2013-09-26 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.973 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.614, 44.395, 66.811 |
Unit cell angles | 90.00, 106.50, 90.00 |
Refinement procedure
Resolution | 36.489 - 1.087 |
R-factor | 0.1632 |
Rwork | 0.163 |
R-free | 0.17580 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.563 |
Data reduction software | DENZO |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1492) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.395 | 44.395 | 1.091 |
High resolution limit [Å] | 1.087 | 5.045 | 1.087 |
Rmerge | 0.062 | 0.037 | 0.530 |
Rmeas | 0.073 | ||
Rpim | 0.039 | ||
Total number of observations | 486509 | ||
Number of reflections | 137643 | ||
<I/σ(I)> | 13.2 | ||
Completeness [%] | 97.9 | 92.4 | 95.2 |
Redundancy | 3.5 | 3.3 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 0.2 M potassium thiocyanate, 0.1 M Bis-Tris pH 5.5, 5% v/v ethylene glycol, 23% PEG 3350 |