5E26
Crystal structure of human PANK2: the catalytic core domain in complex with pantothenate and adenosine diphosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-08-14 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 108.874, 109.717, 142.571 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.010 - 2.140 |
| R-factor | 0.2146 |
| Rwork | 0.214 |
| R-free | 0.25050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sms |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.282 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 100.000 | 2.180 |
| High resolution limit [Å] | 2.140 | 5.810 | 2.140 |
| Rmerge | 0.150 | 0.078 | 0.940 |
| Rmeas | 0.157 | 0.084 | |
| Rpim | 0.057 | 0.030 | 0.351 |
| Total number of observations | 779699 | ||
| Number of reflections | 96028 | ||
| <I/σ(I)> | 5.1 | ||
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 8.1 | 7.6 | 8.1 |
| CC(1/2) | 0.996 | 0.791 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 2.4M Na Malonate pH 6.5, 0.1M TCEP HCl |
