5TCM
First Bromodomain from Leishmania donovani LdBPK.091320 complexed with BI-2536
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 | PIXEL |
| Collection date | 2016-05-02 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97880 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.332, 85.250, 57.277 |
| Unit cell angles | 90.00, 94.46, 90.00 |
Refinement procedure
| Resolution | 44.050 - 2.200 |
| R-factor | 0.184 |
| Rwork | 0.182 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5tck |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.670 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (2.10.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 5.970 | 2.240 |
| High resolution limit [Å] | 2.200 | 4.740 | 2.200 |
| Rmerge | 0.132 | 0.071 | 0.585 |
| Rmeas | 0.148 | ||
| Rpim | 0.065 | ||
| Total number of observations | 110927 | ||
| Number of reflections | 24639 | ||
| <I/σ(I)> | 4.8 | ||
| Completeness [%] | 99.0 | 98.4 | 97.2 |
| Redundancy | 4.5 | 4.4 | 4.3 |
| CC(1/2) | 0.992 | 0.818 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | The protein was crystallized at 293 K with 2M NaFormate, 0.1M BTP 7.0 and 1.0 M Cesium chloride with BI2536 using the sitting drop method. |
