5PKT
PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 114)
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 | 71.345, 71.345, 150.106 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.360 - 1.500 |
R-factor | 0.1536 |
Rwork | 0.152 |
R-free | 0.18090 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4d6r |
RMSD bond length | 0.022 |
RMSD bond angle | 2.174 |
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] | 29.360 | 29.360 | 1.530 |
High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
Rmerge | 0.099 | 0.056 | 0.808 |
Rmeas | 0.104 | 0.059 | 0.842 |
Rpim | 0.029 | 0.018 | 0.235 |
Total number of observations | 811765 | 4957 | 36858 |
Number of reflections | 62846 | ||
<I/σ(I)> | 16.9 | 37.2 | 3.4 |
Completeness [%] | 99.8 | 98 | 96.6 |
Redundancy | 12.9 | 10.5 | 12.5 |
CC(1/2) | 0.998 | 0.996 | 0.865 |
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 |