5X72
The crystal Structure PDE delta in complex with (rac)-p9
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 | 2015-12-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97915 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 55.568, 55.568, 115.465 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.120 - 1.950 |
R-factor | 0.18968 |
Rwork | 0.187 |
R-free | 0.23142 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jv6 |
RMSD bond length | 0.023 |
RMSD bond angle | 2.089 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.980 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.066 | 0.481 |
Rpim | 0.019 | 0.132 |
Number of reflections | 15663 | 774 |
<I/σ(I)> | 38.61 | 7.4 |
Completeness [%] | 99.7 | 100 |
Redundancy | 13.9 | 14.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M Ammonium citrate dibasic, 20% w/v Polyethylene glycol 3350 |