6XI9
X-ray crystal structure of MqnE from Pedobacter heparinus in complex with aminofutalosine and methionine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-07-28 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.98393 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 72.512, 75.079, 83.269 |
Unit cell angles | 90.00, 107.13, 90.00 |
Refinement procedure
Resolution | 19.960 - 2.140 |
R-factor | 0.1531 |
Rwork | 0.151 |
R-free | 0.19800 |
Structure solution method | SAD |
RMSD bond length | 0.009 |
RMSD bond angle | 1.558 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | HKL2Map |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 2.180 |
High resolution limit [Å] | 2.140 | 5.760 | 2.140 |
Rmerge | 0.115 | 0.038 | 0.609 |
Rmeas | 0.126 | 0.041 | 0.670 |
Rpim | 0.050 | 0.016 | 0.272 |
Total number of observations | 280095 | ||
Number of reflections | 46050 | 2403 | 2316 |
<I/σ(I)> | 4.6 | ||
Completeness [%] | 97.1 | 98.1 | 98.7 |
Redundancy | 6.1 | 6.8 | 5.9 |
CC(1/2) | 0.999 | 0.791 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.2 M K-Na-Tartrate, 20% polyethylene glycol 3,350 |