Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-14 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.99958 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 86.321, 56.088, 92.019 |
| Unit cell angles | 90.00, 104.56, 90.00 |
Refinement procedure
| Resolution | 29.820 - 2.120 |
| R-factor | 0.1881 |
| Rwork | 0.185 |
| R-free | 0.24100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6buu |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.060 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.21) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.820 | 29.820 | 2.180 |
| High resolution limit [Å] | 2.120 | 8.970 | 2.120 |
| Rmerge | 0.110 | 0.070 | 0.721 |
| Rmeas | 0.119 | 0.076 | 0.782 |
| Rpim | 0.046 | 0.029 | 0.297 |
| Total number of observations | 326363 | ||
| Number of reflections | 48316 | 680 | 3332 |
| <I/σ(I)> | 10.2 | ||
| Completeness [%] | 98.5 | 97.5 | 83.5 |
| Redundancy | 6.8 | 6.9 | 6.6 |
| CC(1/2) | 0.996 | 0.996 | 0.838 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 277 | 12.5% PEG3350, 0.1 M HEPES-HCl, 0.2 M ammonium acetate |
