5PNB
PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 205)
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 | 71.515, 71.515, 150.624 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.440 - 1.230 |
| R-factor | 0.1981 |
| Rwork | 0.197 |
| R-free | 0.22820 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4d6r |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.857 |
| 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] | 29.440 | 29.440 | 1.160 |
| High resolution limit [Å] | 1.140 | 6.250 | 1.140 |
| Rmerge | 0.167 | 0.051 | |
| Rmeas | 0.205 | 0.059 | |
| Rpim | 0.117 | 0.030 | |
| Total number of observations | 210449 | 2242 | 157 |
| Number of reflections | 89909 | ||
| <I/σ(I)> | 2.7 | 13 | |
| Completeness [%] | 63.9 | 71.3 | 2.3 |
| Redundancy | 2.3 | 3.2 | 1 |
| CC(1/2) | 0.990 | 0.995 |
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 |
