5I2E
Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound Sulfamate Inhibitor 3a:3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-12-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 76.767, 46.345, 63.932 |
| Unit cell angles | 90.00, 94.73, 90.00 |
Refinement procedure
| Resolution | 38.253 - 1.600 |
| R-factor | 0.1776 |
| Rwork | 0.177 |
| R-free | 0.19880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tw2 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.089 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.639 | 39.639 | 1.605 |
| High resolution limit [Å] | 1.600 | 7.411 | 1.600 |
| Rmerge | 0.043 | 0.022 | 0.368 |
| Rmeas | 0.052 | 0.027 | 0.455 |
| Rpim | 0.028 | 0.014 | 0.264 |
| Total number of observations | 93619 | 953 | 798 |
| Number of reflections | 29254 | ||
| <I/σ(I)> | 15 | 35.4 | 2.8 |
| Completeness [%] | 98.5 | 97.5 | 96.9 |
| Redundancy | 3.2 | 3 | 2.8 |
| CC(1/2) | 0.999 | 0.999 | 0.891 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.1 | 293 | 100 mM MES, 35% PEG 8000 |
