9JV6
Crystal structure of PHBDD-M1-T234G
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-03-25 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.590, 122.000, 88.870 |
| Unit cell angles | 90.00, 105.81, 90.00 |
Refinement procedure
| Resolution | 53.520 - 1.890 |
| R-factor | 0.1683 |
| Rwork | 0.168 |
| R-free | 0.21180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.913 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.220 | 1.940 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.200 | 1.365 |
| Rmeas | 0.277 | |
| Rpim | 0.107 | 0.568 |
| Number of reflections | 144855 | 10662 |
| <I/σ(I)> | 9 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.6 | 6.6 |
| CC(1/2) | 0.992 | 0.569 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M Bis-Tris buffer, 20% PEGMME5000, pH 6.5 |
