8JY0
Crystal structure of RhoBAST complexed with TMR-DN
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 108.531, 158.936, 182.424 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.950 - 2.750 |
| R-factor | 0.2031 |
| Rwork | 0.202 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1drz |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.368 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.800 |
| High resolution limit [Å] | 2.750 | 7.460 | 2.750 |
| Rmerge | 0.095 | 0.031 | 0.897 |
| Rmeas | 0.105 | 0.034 | 1.004 |
| Rpim | 0.043 | 0.014 | 0.436 |
| Total number of observations | 216661 | ||
| Number of reflections | 40161 | 2138 | 1927 |
| <I/σ(I)> | 8.2 | ||
| Completeness [%] | 97.4 | 96.7 | 95.8 |
| Redundancy | 5.4 | 5.6 | 4.9 |
| CC(1/2) | 0.997 | 0.999 | 0.679 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2 M Sodium citrate tribasic dihydrate, 20% w/v Polyethylene glycol 3,350 |
