5QQ3
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000672a
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 | 2017-10-07 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 57.717, 57.717, 396.823 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 66.140 - 1.600 |
| R-factor | 0.1979 |
| Rwork | 0.196 |
| R-free | 0.24160 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1yhk |
| RMSD bond length | 0.038 |
| RMSD bond angle | 2.009 |
| 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] | 198.400 | 198.400 | 1.640 |
| High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
| Rmerge | 0.149 | 0.053 | 3.642 |
| Rmeas | 0.154 | 0.055 | 3.774 |
| Rpim | 0.036 | 0.014 | 0.982 |
| Total number of observations | 947224 | 11434 | 56846 |
| Number of reflections | 53792 | ||
| <I/σ(I)> | 10.6 | 31.8 | 1 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 17.6 | 14.2 | 14.7 |
| CC(1/2) | 0.997 | 0.998 | 0.538 |
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 |
