5RW0
PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z2444997446
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 78.130, 147.127, 87.273 |
Unit cell angles | 90.00, 102.91, 90.00 |
Refinement procedure
Resolution | 85.070 - 1.673 |
R-factor | 0.1623 |
Rwork | 0.161 |
R-free | 0.18710 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6sy1 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.960 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 85.067 | 85.067 | 1.877 |
High resolution limit [Å] | 1.673 | 5.447 | 1.673 |
Rmeas | 0.150 | 0.060 | 0.837 |
Rpim | 0.075 | 0.030 | 0.451 |
Total number of observations | 489473 | 24325 | 20833 |
Number of reflections | 129407 | 6471 | |
<I/σ(I)> | 7.5 | 20.5 | 1.7 |
Completeness [%] | 94.9 | 99.7 | 72.2 |
Redundancy | 3.8 | 3.8 | 3.2 |
CC(1/2) | 0.995 | 0.997 | 0.637 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.1 | 293 | 0.1M Hepes, 0.1M Magnesium chloride, 20% PEG 6K, 10% ethylene glycol |