8Q6H
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-10-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97950 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.839, 67.845, 107.033 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.940 |
R-factor | 0.17272 |
Rwork | 0.170 |
R-free | 0.23679 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.004 |
RMSD bond angle | 1.111 |
Data reduction software | XDS (VERSION Jan 10, 2022) |
Data scaling software | Aimless (v0.7.9) |
Phasing software | REFMAC (5.8.0405) |
Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.303 | 2.088 |
High resolution limit [Å] | 1.940 | 1.940 |
Rmerge | 0.134 | 1.464 |
Rmeas | 0.146 | 1.598 |
Rpim | 0.057 | 0.631 |
Number of reflections | 20831 | 1042 |
<I/σ(I)> | 10 | 1.3 |
Completeness [%] | 93.9 | 64 |
Redundancy | 6.5 | 6.3 |
CC(1/2) | 0.997 | 0.516 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | Sodium Formate |