2VES
Crystal Structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 173 |
Detector technology | CCD |
Collection date | 2004-12-01 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 90.542, 103.331, 105.284 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 73.720 - 1.900 |
R-factor | 0.179 |
Rwork | 0.177 |
R-free | 0.22100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p42 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.122 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.150 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.080 | 0.520 |
Number of reflections | 78112 | |
<I/σ(I)> | 23.61 | 2.5 |
Completeness [%] | 99.9 | 99.5 |
Redundancy | 6.4 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | PALPXC, 10 MG/ML IN 25 MM HEPES PH 7.0, 2 MM TCEP, 0.3 M NACL, 1MM ZNCL2. BB-78485 ADDED TO 1 MM. HANGING DROP, 0.1 M SODIUM CACODYLATE PH 6.5, 0.2 M AMMONIUM SULFATE AND 10 % PEG 8000, 10 MM ZNCL2. |