5X74
The crystal Structure PDE delta in complex with compound (R, R)-1g
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | AREA DETECTOR |
| Collection date | 2016-10-31 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97913 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 55.700, 55.700, 114.902 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.940 - 2.250 |
| R-factor | 0.1842 |
| Rwork | 0.181 |
| R-free | 0.24119 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4jv6 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.838 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.290 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.112 | |
| Rpim | 0.040 | 0.208 |
| Number of reflections | 10393 | 498 |
| <I/σ(I)> | 24.4 | 11.93 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 9.2 | 9.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 277 | 0.1 M Sodium acetate, 30 %(v/v) PEG 300 |
