8E07
Crystal structure of HPSE P6 in complex with triose pentosan inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-03-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.536, 76.195, 124.965 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.910 - 1.800 |
R-factor | 0.1734 |
Rwork | 0.172 |
R-free | 0.20330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7rg8 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.846 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.910 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.092 | 0.944 |
Rmeas | 0.097 | 0.992 |
Rpim | 0.029 | 0.299 |
Total number of observations | 560186 | 32591 |
Number of reflections | 53337 | 3029 |
<I/σ(I)> | 14.8 | 3.4 |
Completeness [%] | 99.6 | |
Redundancy | 10.5 | 10.8 |
CC(1/2) | 0.998 | 0.920 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | 0.2M Ammonium Sulfate, Sodium Acetate pH 5.5, 20% PEG 4000 |