9XZT
Crystal structure of BBn6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-10-13 |
| Detector | DECTRIS EIGER2 S 16M |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 74.190, 74.190, 97.635 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.870 - 2.030 |
| R-factor | 0.2237 |
| Rwork | 0.219 |
| R-free | 0.26530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.502 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_4761) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.670 | 2.080 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.102 | 2.210 |
| Rpim | 0.029 | |
| Number of reflections | 20674 | 1442 |
| <I/σ(I)> | 14.27 | 1.01 |
| Completeness [%] | 99.5 | 99.72 |
| Redundancy | 13.5 | 13 |
| CC(1/2) | 0.998 | 0.644 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.2 M AmSO4, 30%(w/v) PEG 8000 |
