8GDY
Crystal structure of the human PDI first domain with 9 mutations
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-06-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.706, 61.303, 68.561 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.700 - 2.050 |
R-factor | 0.1972 |
Rwork | 0.192 |
R-free | 0.23910 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.795 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.17) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 68.560 | 1.930 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.238 | 2.148 |
Number of reflections | 20332 | 1062 |
<I/σ(I)> | 7 | |
Completeness [%] | 98.8 | 82.2 |
Redundancy | 12.8 | 10.4 |
CC(1/2) | 0.993 | 0.457 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6 | 277 | 0.1 M potassium thiocyanate, 0.1 M MES, and 24% (w/v) PEG 20k |