5LBZ
Structure of the human quinone reductase 2 (NQO2) in complex with pacritinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-30 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9785 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.454, 79.220, 106.230 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.600 - 1.400 |
| R-factor | 0.11005 |
| Rwork | 0.109 |
| R-free | 0.13100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5lbu |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.609 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.600 | 1.450 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.045 | 0.329 |
| Number of reflections | 97699 | |
| <I/σ(I)> | 21.11 | 5.3 |
| Completeness [%] | 95.0 | 91 |
| Redundancy | 4.5 | 4.4 |
| CC(1/2) | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 200 mM sodium sulphate, 2.2 M ammonium sulphate |
