4DXJ
Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-propylamino)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 | 2011-12-06 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 103.220, 103.220, 386.658 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.722 - 2.350 |
| R-factor | 0.2228 |
| Rwork | 0.220 |
| R-free | 0.28530 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1yhm |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.208 |
| 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] | 89.391 | 40.000 | 2.390 |
| High resolution limit [Å] | 2.350 | 6.370 | 2.350 |
| Rmerge | 0.090 | 0.043 | 0.520 |
| Number of reflections | 49874 | ||
| <I/σ(I)> | 9.5 | ||
| Completeness [%] | 96.0 | 96.3 | 93.7 |
| Redundancy | 9.1 | 7.8 | 6.8 |
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 |
