6ETT
Crystal structure of KDM4D with tetrazole compound 4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-04-19 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.894 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 71.450, 71.450, 150.539 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.745 - 1.257 |
R-factor | 0.1231 |
Rwork | 0.123 |
R-free | 0.14550 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.608 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.897 | 47.897 | 1.330 |
High resolution limit [Å] | 1.260 | 3.760 | 1.260 |
Rmerge | 0.061 | 0.021 | 0.835 |
Rmeas | 0.067 | 0.023 | 0.929 |
Total number of observations | 1069690 | ||
Number of reflections | 202280 | 7541 | 32624 |
<I/σ(I)> | 16.45 | 62.77 | 2.01 |
Completeness [%] | 99.9 | 99.8 | 99.6 |
Redundancy | 5.288 | 5.436 | 5.146 |
CC(1/2) | 0.999 | 0.999 | 0.679 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 293 | 100mM HEPES, 180mM ammonium sulphate, 24% PEG 3350 |