5KO4
Bromodomain from Trypanosoma brucei Tb427.10.8150
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-04-03 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97901 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.374, 52.756, 47.027 |
Unit cell angles | 90.00, 117.27, 90.00 |
Refinement procedure
Resolution | 41.800 - 1.440 |
R-factor | 0.162 |
Rwork | 0.161 |
R-free | 0.17600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3o33 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.740 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | BALBES |
Refinement software | BUSTER (2.10.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.460 |
High resolution limit [Å] | 1.440 | 1.440 |
Rmerge | 0.082 | 0.358 |
Number of reflections | 35635 | |
<I/σ(I)> | 9.1 | |
Completeness [%] | 99.2 | 96.5 |
Redundancy | 6.7 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | The 12 mg/ml (0.95 mM) protein in the base buffer (100 mM NaCl, 0.5 mM TCEP, 20 mM HEPES pH7,5) was crystallized at 20 ??C in 30% PEGM5K, 0.2 M NH4SO4, 0.1 M MES pH 6.5, in vapor diffusion sitting drop method. Final concentration of 3% DMSO and 1 mM SGC-CBP30 (IUPAC name: 8-(3-chloro-4-methoxy-phenethyl)-4-(3,5-dimethyl-isoxazol-4-yl)-9-(2-(morpholin-4-yl)-propyl)-7,9-diaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraene) was added to the concentrated protein immediately prior to setting up the crystallization plate. |