6DZ3
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-(((3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl)thio)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 | 2017-12-07 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.97931 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 79.355, 135.133, 158.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 79.430 - 1.910 |
| R-factor | 0.19838 |
| Rwork | 0.197 |
| R-free | 0.22048 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5tc6 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.479 |
| 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] | 79.430 | 1.950 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Number of reflections | 66387 | 4430 |
| <I/σ(I)> | 13 | 1.9 |
| Completeness [%] | 99.9 | |
| Redundancy | 7.5 | |
| CC(1/2) | 0.990 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 295 | 100 mM sodium acetate trihydrate, pH 4.6, 2.0 M sodium chloride |
