3D44
Crystal structure of HePTP in complex with a dually phosphorylated Erk2 peptide mimetic
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-28 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 119.072, 38.880, 83.698 |
| Unit cell angles | 90.00, 124.89, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.16565 |
| Rwork | 0.164 |
| R-free | 0.20426 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3d42 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.286 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.102 | 0.459 |
| Number of reflections | 24617 | |
| Completeness [%] | 99.7 | 99.9 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 277 | 1.0 M LITHIUM CHLORIDE, 0.1 M CITRATE, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
