9JVK
Crystal structure of PHBDD-M1-L163G with product N-ethyl-4-methylbenzamide
This is a non-PDB format compatible entry.
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 | 2024-01-29 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.900, 122.050, 90.850 |
| Unit cell angles | 90.00, 105.72, 90.00 |
Refinement procedure
| Resolution | 43.350 - 2.210 |
| R-factor | 0.1845 |
| Rwork | 0.183 |
| R-free | 0.23830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.881 |
| 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] | 50.050 | 2.270 |
| High resolution limit [Å] | 2.210 | 2.210 |
| Rmerge | 0.182 | 1.231 |
| Rmeas | 0.198 | 1.329 |
| Rpim | 0.077 | 0.497 |
| Total number of observations | 620324 | 48436 |
| Number of reflections | 93058 | 6890 |
| <I/σ(I)> | 8.6 | 2.1 |
| Completeness [%] | 99.7 | |
| Redundancy | 6.7 | 7 |
| CC(1/2) | 0.995 | 0.686 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M Bis-Tris, 20% PEGMME 5000, pH 6.5 |
