4QFD
Co-crystal structure of compound 2 (3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid) and FAD bound to human DAAO at 2.85A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-02-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.12709 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 86.490, 86.490, 187.970 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.910 - 2.850 |
R-factor | 0.25 |
Rwork | 0.248 |
R-free | 0.28700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cuk |
RMSD bond length | 0.006 |
RMSD bond angle | 1.104 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.2) |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.920 |
High resolution limit [Å] | 2.850 | 2.850 |
Rmerge | 0.069 | 0.728 |
Number of reflections | 19576 | 186 |
<I/σ(I)> | 21.76 | 3.2 |
Completeness [%] | 99.1 | 99.8 |
Redundancy | 6.6 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 289 | DAAO AT 2 MG/ML IN 50 MM SODIUM PHOSPHATE PH 6.6, 10 UM FAD INCUBATED WITH 5-FOLD EXCESS OF SEP-0374036 OVERNIGHT AT 277 K, CRYSTALLIZED AGAINST 13.6% PEG3350, 0.1 M TRIS PH 7.4, 150 MM POTASSIUM CITRATE TRIBASIC AND 20 MM GLYCEROL AS CRYO-PROTECTANT, CRYSTAL TRACKING ID 241709B5, UNIQUE PUCK ID XSS6-4, VAPOR DIFFUSION, SITTING DROP, temperature 289K |