5S8Q
XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with FMO3D000185a (space group P212121)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96859 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.060, 55.990, 91.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.910 - 1.500 |
| R-factor | 0.1823 |
| Rwork | 0.179 |
| R-free | 0.24190 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.837 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.060 | 47.060 | 1.540 |
| High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
| Rmerge | 0.116 | 0.058 | 1.126 |
| Rmeas | 0.126 | 0.064 | 1.238 |
| Rpim | 0.048 | 0.026 | 0.504 |
| Total number of observations | 267794 | 3071 | 15747 |
| Number of reflections | 39433 | ||
| <I/σ(I)> | 8.3 | 20.1 | 1.2 |
| Completeness [%] | 99.5 | 98.2 | 98 |
| Redundancy | 6.8 | 5.9 | 5.6 |
| CC(1/2) | 0.997 | 0.996 | 0.544 |
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 -- 34% PEG3350 -- 4% ethylene glycol |
