5RVZ
PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z1929757385
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 | 78.149, 146.911, 87.327 |
Unit cell angles | 90.00, 102.90, 90.00 |
Refinement procedure
Resolution | 85.120 - 1.980 |
R-factor | 0.1688 |
Rwork | 0.166 |
R-free | 0.22480 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6sy1 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.529 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 85.122 | 85.122 | 2.242 |
High resolution limit [Å] | 1.989 | 6.437 | 1.989 |
Rmeas | 0.188 | 0.048 | 0.912 |
Rpim | 0.097 | 0.025 | 0.477 |
Total number of observations | 291693 | 13976 | 14140 |
Number of reflections | 78185 | 3909 | |
<I/σ(I)> | 6.9 | 19.9 | 1.6 |
Completeness [%] | 92.4 | 98.7 | 66.3 |
Redundancy | 3.7 | 3.6 | 3.6 |
CC(1/2) | 0.990 | 0.998 | 0.555 |
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 |