6DZ0
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with (3R,4S)-1-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)-4-((pent-4-yn-1-ylthio)methyl)pyrrolidin-3-ol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-11-14 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 121.812, 121.812, 44.372 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 105.490 - 1.620 |
| R-factor | 0.15641 |
| Rwork | 0.155 |
| R-free | 0.17569 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5tc6 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.578 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 105.490 | 1.650 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Number of reflections | 48221 | |
| <I/σ(I)> | 2 | |
| Completeness [%] | 100.0 | |
| Redundancy | 12.5 | |
| CC(1/2) | 0.999 | 0.714 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 100 mM HEPES, pH 7.0, 10% w/v PEG6000 |
