7UES
PANK3 complex structure with compound PZ-4202
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-08 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 98.011, 98.011, 69.057 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.160 - 1.800 |
R-factor | 0.1711 |
Rwork | 0.170 |
R-free | 0.19720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB 6B3V |
RMSD bond length | 0.007 |
RMSD bond angle | 0.913 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.090 | 1.235 |
Rmeas | 0.095 | |
Rpim | 0.027 | 0.369 |
Number of reflections | 35321 | 2164 |
<I/σ(I)> | 33.7 | 2.2 |
Completeness [%] | 99.1 | 98.4 |
Redundancy | 11.8 | 11.9 |
CC(1/2) | 0.987 | 0.854 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | PEG 4000, ammonium acetate, citrate |