5PK6
PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 91)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-12-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97630 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 71.297, 71.297, 150.083 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.350 - 2.380 |
| R-factor | 0.1491 |
| Rwork | 0.146 |
| R-free | 0.20600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4d6r |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.538 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.1.27) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.350 | 29.350 | 2.490 |
| High resolution limit [Å] | 2.380 | 8.260 | 2.380 |
| Rmerge | 0.179 | 0.037 | 0.917 |
| Rmeas | 0.186 | 0.039 | 0.957 |
| Rpim | 0.051 | 0.012 | 0.267 |
| Total number of observations | 205225 | 4971 | 22955 |
| Number of reflections | 16149 | ||
| <I/σ(I)> | 15.5 | 55.2 | 3.1 |
| Completeness [%] | 99.7 | 97.9 | 97.7 |
| Redundancy | 12.7 | 10.7 | 12.2 |
| CC(1/2) | 0.998 | 1.000 | 0.873 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 28% PEG3350 -- 0.1M HEPES pH 7.0 -- 0.25M ammonium sulfate |
