5BU3
Crystal Structure of Diels-Alderase PyrI4 in complex with its product
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-28 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9785 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 77.121, 91.030, 112.876 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.198 - 1.897 |
R-factor | 0.1635 |
Rwork | 0.161 |
R-free | 0.20400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5btu |
RMSD bond length | 0.013 |
RMSD bond angle | 1.916 |
Phasing software | PHENIX (1.8.2_1309) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.930 |
High resolution limit [Å] | 1.897 | 1.897 |
Rmerge | 0.105 | |
Number of reflections | 63379 | |
<I/σ(I)> | 17.03 | 4.54 |
Completeness [%] | 99.9 | 97.1 |
Redundancy | 11.3 | 11.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 289 | 0.04M Citric acid, 0.06M Bis-Tris propane pH 6.4, 20% PEG 3350 |