5S8E
XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00531b (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 | 83.360, 27.410, 56.520 |
| Unit cell angles | 90.00, 100.34, 90.00 |
Refinement procedure
| Resolution | 41.040 - 1.240 |
| R-factor | 0.1659 |
| Rwork | 0.164 |
| R-free | 0.20570 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7av9 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.933 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.000 | 41.000 | 1.260 |
| High resolution limit [Å] | 1.240 | 6.790 | 1.240 |
| Rmerge | 0.042 | 0.026 | 0.449 |
| Rmeas | 0.051 | 0.032 | 0.591 |
| Rpim | 0.028 | 0.018 | 0.381 |
| Total number of observations | 99102 | 712 | 3283 |
| Number of reflections | 35113 | ||
| <I/σ(I)> | 13.9 | 39.4 | 2 |
| Completeness [%] | 97.5 | 93.2 | 93.8 |
| Redundancy | 2.8 | 3 | 2 |
| CC(1/2) | 0.998 | 0.998 | 0.756 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 277 | 0.04M potassium phosphate monobasic -- 12% PEG8K |
