8YOU
The pmTcDH complex structure with an inhibitor SeCN
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-3 |
Synchrotron site | ESRF |
Beamline | MASSIF-3 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-02-25 |
Detector | DECTRIS EIGER X 4M |
Wavelength(s) | 0.967700 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.030, 96.670, 147.250 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.140 - 1.800 |
R-factor | 0.19116 |
Rwork | 0.189 |
R-free | 0.23533 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 2.256 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.850 |
High resolution limit [Å] | 1.800 | 10.000 | 1.800 |
Rmerge | 0.077 | 0.069 | 0.987 |
Rmeas | 0.087 | 0.080 | 1.130 |
Number of reflections | 86192 | 548 | 6745 |
<I/σ(I)> | 12.22 | ||
Completeness [%] | 96.5 | ||
Redundancy | 4.3 | ||
CC(1/2) | 0.996 | 0.986 | 0.758 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 288 | 0.2M Sodium formate, 20% PEG 3350 |