6INM
Crystal structure of PDE4D complexed with a novel inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-14 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.122, 80.104, 163.259 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.014 - 1.999 |
R-factor | 0.1905 |
Rwork | 0.189 |
R-free | 0.22440 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.728 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.014 | 45.014 | 2.240 |
High resolution limit [Å] | 1.999 | 9.750 | 2.180 |
Rmerge | 0.066 | 0.015 | 0.458 |
Rmeas | 0.077 | 0.017 | 0.533 |
Total number of observations | 293702 | ||
Number of reflections | 99243 | 836 | 5725 |
<I/σ(I)> | 17.27 | 67.94 | 3.35 |
Completeness [%] | 99.9 | 97.7 | 99.9 |
Redundancy | 3.827 | 3.884 | 3.809 |
CC(1/2) | 0.999 | 0.999 | 0.854 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 0.1 M HEPES, 0.2 M MgCl2, 10% Isopropanol, 30% EG, 18% PEG 3350 |