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 |