5S8P
XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with E07179c (space group P212121)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.290, 57.320, 90.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.960 - 1.410 |
| R-factor | 0.1629 |
| Rwork | 0.161 |
| R-free | 0.20510 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.651 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.290 | 47.290 | 1.450 |
| High resolution limit [Å] | 1.410 | 6.310 | 1.410 |
| Rmerge | 0.054 | 0.024 | 1.485 |
| Rmeas | 0.059 | 0.026 | 1.635 |
| Rpim | 0.022 | 0.010 | 0.667 |
| Total number of observations | 340217 | 3872 | 18925 |
| Number of reflections | 48052 | ||
| <I/σ(I)> | 16.4 | 55.9 | 1.1 |
| Completeness [%] | 99.5 | 98.6 | 94.7 |
| Redundancy | 7.1 | 6.1 | 5.7 |
| CC(1/2) | 1.000 | 1.000 | 0.473 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M HEPES pH 7.5 -- 0.1M calcium chloride -- 10% ethylene glycol -- 12% PEG6K |
