5QQC
Crystal Structure of T. cruzi FPPS after initial refinement with no ligand modelled (structure $n)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-08 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 57.681, 57.681, 396.512 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 66.090 - 1.620 |
| R-factor | 0.1934 |
| Rwork | 0.192 |
| R-free | 0.22740 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1yhk |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.015 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 132.190 | 132.190 | 1.660 |
| High resolution limit [Å] | 1.620 | 7.240 | 1.620 |
| Rmerge | 0.100 | 0.037 | 2.734 |
| Rmeas | 0.103 | 0.039 | 2.831 |
| Rpim | 0.024 | 0.010 | 0.730 |
| Total number of observations | 915855 | 10956 | 55613 |
| Number of reflections | 51799 | ||
| <I/σ(I)> | 15 | 51 | 1.2 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 17.7 | 14.2 | 14.9 |
| CC(1/2) | 0.999 | 0.998 | 0.523 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 80 mM MES, 4 mM ZnSO4, 12.36% w/v PEG MME 550, 11.57% v/v glycerol |
