5XGV
The structure of Diels-Alderase PyrE3 in the biosynthetic pathway of pyrroindomycins
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97845 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 183.617, 58.022, 127.150 |
| Unit cell angles | 90.00, 127.46, 90.00 |
Refinement procedure
| Resolution | 47.042 - 2.099 |
| R-factor | 0.167 |
| Rwork | 0.165 |
| R-free | 0.20020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3igh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.163 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.140 |
| High resolution limit [Å] | 2.100 | 5.700 | 2.100 |
| Rmerge | 0.076 | 0.049 | 0.315 |
| Rmeas | 0.092 | 0.059 | 0.381 |
| Rpim | 0.050 | 0.033 | 0.212 |
| Total number of observations | 197419 | ||
| Number of reflections | 61958 | ||
| <I/σ(I)> | 4.6 | ||
| Completeness [%] | 99.2 | 98.6 | 98.8 |
| Redundancy | 3.2 | 3.1 | 3.1 |
| CC(1/2) | 0.994 | 0.854 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | Sodium acetate trihydrate, PEG 4000 |
