4DZW
Crystal Structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(cyclohexylamino)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 | 2011-11-11 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.979 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 57.975, 57.975, 395.026 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 65.838 - 3.050 |
R-factor | 0.23046 |
Rwork | 0.227 |
R-free | 0.29661 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwb |
RMSD bond length | 0.007 |
RMSD bond angle | 0.974 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 65.838 | 50.000 | 3.100 |
High resolution limit [Å] | 3.050 | 8.270 | 3.050 |
Rmerge | 0.069 | 0.052 | 0.143 |
Number of reflections | 7407 | ||
<I/σ(I)> | 19.1 | ||
Completeness [%] | 87.8 | 85.7 | 90.3 |
Redundancy | 10.8 | 11.8 | 11.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 291 | 100 mM sodium acetate, pH 4.6-5.2, 200 mM ammonium sulfate, 2-10% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K |