5TC5
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with butylthio-DADMe-Immucillin-A and chloride
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 | 2015-02-13 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.97931 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 89.522, 121.927, 192.522 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.960 |
| R-factor | 0.191 |
| Rwork | 0.190 |
| R-free | 0.21660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1k27 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.858 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP (11.2.08) |
| Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.080 | |
| High resolution limit [Å] | 1.960 | 5.840 | 1.960 |
| Rmerge | 0.074 | 0.035 | 0.782 |
| Rmeas | 0.080 | ||
| Total number of observations | 566038 | ||
| Number of reflections | 75649 | ||
| <I/σ(I)> | 16.86 | 42.77 | 2.77 |
| Completeness [%] | 99.7 | 96.9 | 99 |
| Redundancy | 7.48 | 7.48 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | Protein (15 mg/mL); Reservoir (3 M sodium chloride and 0.1 M sodium acetate (pH 4.5)) |
