4DWG
Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-heptylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X6A |
Synchrotron site | NSLS |
Beamline | X6A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-09-30 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.979 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 58.173, 58.173, 391.822 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.889 - 2.010 |
R-factor | 0.2053 |
Rwork | 0.202 |
R-free | 0.26600 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1yhl |
RMSD bond length | 0.020 |
RMSD bond angle | 1.861 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 65.304 | 50.000 | 2.040 |
High resolution limit [Å] | 2.010 | 5.450 | 2.010 |
Rmerge | 0.080 | 0.043 | 0.346 |
Number of reflections | 27252 | ||
<I/σ(I)> | 14.2 | ||
Completeness [%] | 97.8 | 91.8 | 98.7 |
Redundancy | 5.6 | 6 | 4.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 291 | 12.5 mg/mL protein in 250 uM inhibitor, 250 uM IPP, 1 mM magnesium chloride, mother liquor: 100 mM sodium acetate, pH 4.6-5.2, 200 mM ammonium sulfate, 2-10% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K |