5PIT
PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 42)
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 | 70.972, 70.972, 149.873 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.230 - 1.790 |
| R-factor | 0.1622 |
| Rwork | 0.160 |
| R-free | 0.20290 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4d6r |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.913 |
| 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] | 29.230 | 29.230 | 1.830 |
| High resolution limit [Å] | 1.790 | 8.760 | 1.790 |
| Rmerge | 0.076 | 0.026 | 1.096 |
| Rmeas | 0.079 | 0.027 | 1.170 |
| Rpim | 0.022 | 0.009 | 0.391 |
| Total number of observations | 461488 | 4052 | 15788 |
| Number of reflections | 36861 | ||
| <I/σ(I)> | 25.4 | 90.7 | 1.9 |
| Completeness [%] | 99.1 | 97.5 | 86.3 |
| Redundancy | 12.5 | 10.5 | 8.1 |
| CC(1/2) | 0.999 | 0.998 | 0.644 |
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 |
