2FN1
Crystal structures of Yersinia enterocolitica salicylate synthase (Irp9) in complex with the reaction products salicylate and pyruvate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-04-21 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.571, 145.298, 58.860 |
| Unit cell angles | 90.00, 108.39, 90.00 |
Refinement procedure
| Resolution | 27.370 - 2.100 |
| R-factor | 0.19091 |
| Rwork | 0.188 |
| R-free | 0.24516 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | composite search probe from 1QDL 1I7Q and 1I1Q |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.527 |
| Data reduction software | CrystalClear ((MSC/RIGAKU)) |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.049 | 0.299 |
| Number of reflections | 49446 | |
| <I/σ(I)> | 20.7 | |
| Completeness [%] | 94.0 | 88.7 |
| Redundancy | 4.8 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 290 | 0.2M magnesium acetate tetrahydrate, 0.1M sodium cacodylate, 20% PEG 8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
