4OKG
LpxC from P.aeruginosa with the inhibitor 6-(benzimidazol-1-yl)-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridyl]ethynyl]phenyl]pyridine-3-carbohydroxamic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 140 |
Detector technology | CCD |
Collection date | 2010-10-25 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 35.770, 157.115, 48.946 |
Unit cell angles | 90.00, 101.87, 90.00 |
Refinement procedure
Resolution | 26.550 - 2.060 |
R-factor | 0.1694 |
Rwork | 0.167 |
R-free | 0.21900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.090 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASES |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.100 |
High resolution limit [Å] | 2.060 | 5.590 | 2.060 |
Rmerge | 0.064 | 0.060 | 0.109 |
Number of reflections | 31059 | ||
<I/σ(I)> | 28.4 | ||
Completeness [%] | 95.8 | 92.7 | 81.4 |
Redundancy | 2.7 | 3.5 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 293 | Cocrystallization; protein in the following buffer: 20mM HEPES pH7.3, 150 mM NaCl, 2mM DTT, 10% Glycerol and concentrated to 11.3 mg/ml. Well solution contained: 2.2M ammonium sulfate, 0.1 M Tris pH 8.3, 4.1% PEG 400, 29 mM NaPO4 di-basic. Protein coexpressed with compound and well solution were combined 1:1 as a sitting drop. Crystals harvested approximately 21 days later., VAPOR DIFFUSION, SITTING DROP, temperature 293K |