6X4L
PANK3 complex structure with compound PZ-3565
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 | CCD |
Collection date | 2016-10-27 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.004 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 98.514, 98.514, 68.820 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.050 - 2.000 |
R-factor | 0.1782 |
Rwork | 0.176 |
R-free | 0.21760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5kpr |
RMSD bond length | 0.007 |
RMSD bond angle | 0.874 |
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 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.090 | 0.978 |
Number of reflections | 26579 | 1872 |
<I/σ(I)> | 20.4 | 1.7 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 5.6 | 5.5 |
CC(1/2) | 0.989 | 0.690 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291.15 | PEG 4000, ammonium acetate, citrate |