4DWB
Crystal structure of Trypanosoma cruzi farnesyl diphosphate synthase in complex with [2-(n-pentylamino)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 | 2011-02-02 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.979 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 57.871, 57.871, 392.442 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.891 - 2.100 |
R-factor | 0.221 |
Rwork | 0.218 |
R-free | 0.27890 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4dwg |
RMSD bond length | 0.021 |
RMSD bond angle | 1.778 |
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] | 65.407 | 20.000 | 2.140 |
High resolution limit [Å] | 2.100 | 5.660 | 2.100 |
Rmerge | 0.113 | 0.057 | 0.509 |
Number of reflections | 22705 | ||
<I/σ(I)> | 8.9 | ||
Completeness [%] | 93.2 | 75.4 | 98.2 |
Redundancy | 7.6 | 6.3 | 6.7 |
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 |