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 |