6D3K
Crystal structure of unphosphorylated human PKR kinase domain in complex with ADP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-12-08 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.979413 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 106.480, 159.600, 172.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 172.990 - 2.600 |
| R-factor | 0.212 |
| Rwork | 0.209 |
| R-free | 0.26550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uiu |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.804 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 172.990 | 2.700 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.089 | 1.490 |
| Rmeas | 0.099 | 1.661 |
| Rpim | 0.043 | 0.716 |
| Number of reflections | 44360 | 4652 |
| <I/σ(I)> | 9.4 | |
| Completeness [%] | 97.5 | 98.7 |
| Redundancy | 4.9 | 4.8 |
| CC(1/2) | 0.998 | 0.666 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES, pH 7.5, 6% v/v PEG400, 2.0 M ammonium sulfate, protein was complexed with AMP-PNP and Mg2+ prior to crystallization |
