5PLQ
PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 147)
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 | 71.709, 71.709, 150.843 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.510 - 1.360 |
R-factor | 0.1626 |
Rwork | 0.161 |
R-free | 0.18650 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4d6r |
RMSD bond length | 0.027 |
RMSD bond angle | 2.380 |
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] | 29.510 | 29.510 | 1.380 |
High resolution limit [Å] | 1.360 | 7.430 | 1.360 |
Rmerge | 0.061 | 0.033 | 0.834 |
Rmeas | 0.063 | 0.034 | 0.878 |
Rpim | 0.018 | 0.010 | 0.269 |
Total number of observations | 1084703 | 7549 | 40929 |
Number of reflections | 85759 | ||
<I/σ(I)> | 26.2 | 90 | 2.7 |
Completeness [%] | 99.7 | 98.5 | 96.9 |
Redundancy | 12.6 | 11.8 | 10.1 |
CC(1/2) | 1.000 | 0.999 | 0.794 |
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 |