8Q6F
HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 4)
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 | 2018-07-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.211, 67.553, 106.932 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.506 |
R-factor | 0.18147 |
Rwork | 0.179 |
R-free | 0.22386 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.004 |
RMSD bond angle | 1.107 |
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] | 57.111 | 1.620 |
High resolution limit [Å] | 1.506 | 1.506 |
Rmerge | 0.039 | 0.647 |
Rmeas | 0.044 | 0.754 |
Rpim | 0.020 | 0.381 |
Number of reflections | 43748 | 2187 |
<I/σ(I)> | 16.5 | 1.6 |
Completeness [%] | 87.2 | 64.5 |
Redundancy | 4.7 | 3.8 |
CC(1/2) | 0.999 | 0.766 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | Sodium Formate |