5PL2
PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 123)
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 | 71.275, 71.275, 150.399 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.350 - 1.340 |
R-factor | 0.1605 |
Rwork | 0.160 |
R-free | 0.17930 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4d6r |
RMSD bond length | 0.026 |
RMSD bond angle | 2.393 |
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] | 29.350 | 29.350 | 1.360 |
High resolution limit [Å] | 1.340 | 7.210 | 1.340 |
Rmerge | 0.061 | 0.043 | 0.752 |
Rmeas | 0.063 | 0.045 | 0.839 |
Rpim | 0.018 | 0.014 | 0.361 |
Total number of observations | 1018137 | 7372 | 21257 |
Number of reflections | 87620 | ||
<I/σ(I)> | 21.9 | 54.2 | 1.9 |
Completeness [%] | 99.8 | 98.6 | 95.5 |
Redundancy | 11.6 | 10.9 | 5 |
CC(1/2) | 0.999 | 0.993 | 0.686 |
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 |