5S8O
XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N01460c (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 | 47.570, 57.170, 91.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.570 - 1.670 |
| R-factor | 0.2171 |
| Rwork | 0.215 |
| R-free | 0.24540 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.377 |
| 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] | 45.570 | 45.570 | 1.710 |
| High resolution limit [Å] | 1.670 | 7.470 | 1.670 |
| Rmerge | 0.075 | 0.020 | 1.590 |
| Rmeas | 0.080 | 0.022 | 1.715 |
| Rpim | 0.030 | 0.009 | 0.636 |
| Total number of observations | 213563 | 2351 | 15227 |
| Number of reflections | 29591 | ||
| <I/σ(I)> | 14.8 | 56.3 | 1.2 |
| Completeness [%] | 99.9 | 97.3 | 99.9 |
| Redundancy | 7.2 | 6 | 7 |
| CC(1/2) | 0.999 | 1.000 | 0.556 |
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 -- 17% PEG6K |
