5PIK
PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 33)
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 | 71.523, 71.523, 150.402 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.430 - 1.800 |
| R-factor | 0.152 |
| Rwork | 0.150 |
| R-free | 0.18920 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4d6r |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.868 |
| 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] | 29.430 | 29.430 | 1.840 |
| High resolution limit [Å] | 1.800 | 8.620 | 1.800 |
| Rmerge | 0.112 | 0.025 | 0.913 |
| Rmeas | 0.117 | 0.027 | 0.953 |
| Rpim | 0.032 | 0.008 | 0.270 |
| Total number of observations | 473394 | 4428 | 26244 |
| Number of reflections | 37108 | ||
| <I/σ(I)> | 22.6 | 75.3 | 3 |
| Completeness [%] | 99.7 | 97.7 | 96.1 |
| Redundancy | 12.8 | 10.7 | 11.6 |
| CC(1/2) | 0.999 | 1.000 | 0.818 |
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 |
