5TC6
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with propylthio-immucillin-A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-09-12 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 122.760, 122.760, 44.484 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.000 - 1.480 |
| R-factor | 0.168 |
| Rwork | 0.167 |
| R-free | 0.18490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1k27 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.432 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.6) |
| Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.510 |
| High resolution limit [Å] | 1.480 | 4.020 | 1.480 |
| Rmerge | 0.079 | 0.034 | 0.876 |
| Rmeas | 0.083 | ||
| Rpim | 0.024 | ||
| Total number of observations | 738369 | ||
| Number of reflections | 64277 | ||
| <I/σ(I)> | 10.2 | 3 | |
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 11.5 | 12.1 | 10.7 |
| CC(1/2) | 0.999 | 0.825 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | Protein (15 mg/mL); Reservoir (0.17 M sodium acetate, 85 mM Tris:HCl (pH 8.5), 25% (w/v) PEG 4000 and 15% (v/v) glycerol) |
