5NAH
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-6-[(1R)-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl}propanoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-03-17 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.965 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 69.870, 51.980, 136.020 |
Unit cell angles | 90.00, 103.67, 90.00 |
Refinement procedure
Resolution | 44.050 - 1.750 |
R-factor | 0.1767 |
Rwork | 0.176 |
R-free | 0.20330 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 0.960 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.000 | 1.810 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.051 | 0.772 |
Number of reflections | 95918 | 9341 |
<I/σ(I)> | 13.4 | 1.5 |
Completeness [%] | 99.8 | 99.7 |
Redundancy | 3.4 | 3.3 |
CC(1/2) | 0.999 | 0.611 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 20% glycerol, 14.4% PEG 8000, 0.08 M sodium cacodylate pH 6.5, 0.16 M calcium acetate or 20% glycerol, 16% PEG 8000, 0.08M sodium cacodylate pH 6.5, 0.16M magnesium acetate |