9JEM
Co-crystal structure of PHBDD-L163G with product N-isopropyl-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 S 9M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.820, 121.700, 90.290 |
| Unit cell angles | 90.00, 105.50, 90.00 |
Refinement procedure
| Resolution | 30.450 - 1.830 |
| R-factor | 0.1734 |
| Rwork | 0.173 |
| R-free | 0.21150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.920 |
| 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] | 61.510 | 1.880 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.110 | 1.522 |
| Rmeas | 0.119 | 1.638 |
| Rpim | 0.045 | 0.603 |
| Total number of observations | 1105050 | 83290 |
| Number of reflections | 158343 | 11544 |
| <I/σ(I)> | 10.4 | 1.6 |
| Completeness [%] | 97.5 | |
| Redundancy | 7 | 7.2 |
| CC(1/2) | 0.998 | 0.583 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M Bis-Tris, pH 5.5, 20% PEG MME 500 |
