6U32
Crystal structure of HaloTag bound to tetramethylrhodamine-HaloTag ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-12-02 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 62.530, 62.530, 164.169 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.430 - 1.800 |
| R-factor | 0.1592 |
| Rwork | 0.157 |
| R-free | 0.19310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uy1 |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.537 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 58.435 | 62.530 | 1.900 |
| High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
| Rmerge | 0.035 | 0.977 | |
| Rmeas | 0.108 | 0.039 | 1.071 |
| Rpim | 0.044 | 0.016 | 0.431 |
| Total number of observations | 174075 | 5704 | 25557 |
| Number of reflections | 30022 | 1053 | 4319 |
| <I/σ(I)> | 11.2 | 27.3 | 2.4 |
| Completeness [%] | 97.0 | 94.2 | 97.6 |
| Redundancy | 5.8 | 5.4 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M MgCl2, 0.1M Tris pH 8.5, 20% PEG 8000 |
