5S8D
XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00539e (space group C2)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 82.850, 27.520, 56.640 |
| Unit cell angles | 90.00, 100.25, 90.00 |
Refinement procedure
| Resolution | 40.760 - 1.260 |
| R-factor | 0.1767 |
| Rwork | 0.175 |
| R-free | 0.20840 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7av9 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.779 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.26) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.760 | 40.760 | 1.290 |
| High resolution limit [Å] | 1.260 | 5.640 | 1.260 |
| Rmerge | 0.034 | 0.012 | 0.789 |
| Rmeas | 0.042 | 0.015 | 1.039 |
| Rpim | 0.023 | 0.008 | 0.669 |
| Total number of observations | 93367 | 1234 | 4641 |
| Number of reflections | 33081 | ||
| <I/σ(I)> | 16.8 | 65.5 | 1.2 |
| Completeness [%] | 96.2 | 97.3 | 92.9 |
| Redundancy | 2.8 | 2.9 | 2 |
| CC(1/2) | 0.999 | 1.000 | 0.539 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 277 | 0.04M potassium phosphate monobasic -- 11% PEG8K |
