6DZ2
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-benzyl-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 | 2017-12-12 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 0.97931 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 79.390, 135.316, 159.268 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 79.630 - 1.990 |
R-factor | 0.20294 |
Rwork | 0.201 |
R-free | 0.23575 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5tc6 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.516 |
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] | 79.630 | 2.040 |
High resolution limit [Å] | 1.990 | 1.990 |
Number of reflections | 59017 | 4097 |
<I/σ(I)> | 13.4 | 1.9 |
Completeness [%] | 99.9 | |
Redundancy | 7.4 | |
CC(1/2) | 0.990 | 0.730 |
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 |