3N9B
Crystal Structure of the P. aeruginosa LigD phosphoesterase domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12C |
Synchrotron site | NSLS |
Beamline | X12C |
Temperature [K] | 130 |
Detector technology | CCD |
Collection date | 2010-02-20 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.19 0.99 0.73 |
Spacegroup name | P 1 |
Unit cell lengths | 41.583, 45.550, 53.384 |
Unit cell angles | 102.32, 109.43, 104.59 |
Refinement procedure
Resolution | 37.395 - 1.920 |
R-factor | 0.1527 |
Rwork | 0.147 |
R-free | 0.19880 |
Structure solution method | MIR |
RMSD bond length | 0.010 |
RMSD bond angle | 1.249 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | SOLVE |
Refinement software | PHENIX ((phenix.refine: 1.6_289)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.950 |
High resolution limit [Å] | 1.920 | 1.920 |
Number of reflections | 24596 | |
<I/σ(I)> | 25.9 | 4.8 |
Completeness [%] | 95.6 | 93 |
Redundancy | 7.4 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Crystallization was carried out in sitting-drop vapor-diffusion setups with 1:1 mixtures of protein solution containing 1.3 mM PaePEC2 and 2mM MnCl2 and reservoir solution containing PEG 5000 monomethylether (MME) (20 - 30%), 100 mM 2-(N-morpholino) ethanesulfonic acid (MES) pH 6.8 - 7.0, 200 mM ammonium sulfate, and 10 mM yttrium (III) chloride at 22 C. , VAPOR DIFFUSION, SITTING DROP, temperature 298K |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Crystallization was carried out in sitting-drop vapor-diffusion setups with 1:1 mixtures of protein solution containing 1.3 mM PaePEC2 and 2mM MnCl2 and reservoir solution containing PEG 5000 monomethylether (MME) (20 - 30%), 100 mM 2-(N-morpholino) ethanesulfonic acid (MES) pH 6.8 - 7.0, 200 mM ammonium sulfate, and 10 mM yttrium (III) chloride at 22 C. , VAPOR DIFFUSION, SITTING DROP, temperature 298K |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | Crystallization was carried out in sitting-drop vapor-diffusion setups with 1:1 mixtures of protein solution containing 1.3 mM PaePEC2 and 2mM MnCl2 and reservoir solution containing PEG 5000 monomethylether (MME) (20 - 30%), 100 mM 2-(N-morpholino) ethanesulfonic acid (MES) pH 6.8 - 7.0, 200 mM ammonium sulfate, and 10 mM yttrium (III) chloride at 22 C. , VAPOR DIFFUSION, SITTING DROP, temperature 298K |