9JEP
Co-crystal structure of PHBDD-ML-L163G with product N-methylcinnamamide
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 | 89.130, 122.390, 89.530 |
| Unit cell angles | 90.00, 105.67, 90.00 |
Refinement procedure
| Resolution | 30.770 - 2.060 |
| R-factor | 0.2096 |
| Rwork | 0.209 |
| R-free | 0.25090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.902 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.880 | 2.110 |
| High resolution limit [Å] | 2.060 | 2.060 |
| Rmerge | 0.167 | 1.171 |
| Rmeas | 0.183 | 1.312 |
| Rpim | 0.074 | 0.579 |
| Total number of observations | 709094 | 42960 |
| Number of reflections | 110802 | 7827 |
| <I/σ(I)> | 9.5 | 2.6 |
| Completeness [%] | 97.1 | |
| Redundancy | 6.4 | 5.5 |
| CC(1/2) | 0.985 | 0.776 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.1 M Bis-Tris, pH 6.5, 20% PEG MME5000 |
