4OSG
Klebsiella pneumoniae complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxyl-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X4A |
Synchrotron site | NSLS |
Beamline | X4A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-11-16 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.9789 |
Spacegroup name | P 1 |
Unit cell lengths | 36.120, 74.210, 82.530 |
Unit cell angles | 67.94, 77.70, 75.92 |
Refinement procedure
Resolution | 39.270 - 2.700 |
Rwork | 0.239 |
R-free | 0.24830 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.245 |
Data reduction software | HKL-2000 |
Data scaling software | d*TREK |
Phasing software | PHASER (for MR) |
Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.270 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.049 | 0.331 |
Number of reflections | 19813 | |
<I/σ(I)> | 13.4 | 2.1 |
Completeness [%] | 94.4 | 95.1 |
Redundancy | 1.67 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 100 mM cacodylate pH7.4, 125 mM sodium acetate, 25% (w/v) PEG 8000, 11 mM calcium chloride, 11 mM bentaine hydrochloride, VAPOR DIFFUSION, SITTING DROP, temperature 277K |