5QQ5
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with PKTTA024495b
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 | 57.855, 57.855, 395.188 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 65.860 - 1.680 |
| R-factor | 0.1955 |
| Rwork | 0.193 |
| R-free | 0.23660 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1yhk |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.971 |
| 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] | 197.600 | 197.600 | 1.720 |
| High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
| Rmerge | 0.243 | 0.045 | 3.272 |
| Rmeas | 0.250 | 0.047 | 3.380 |
| Rpim | 0.059 | 0.012 | 0.841 |
| Total number of observations | 840912 | 10233 | 52597 |
| Number of reflections | 46752 | ||
| <I/σ(I)> | 9.6 | 31.9 | 1.2 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 18 | 14.3 | 15.7 |
| CC(1/2) | 0.999 | 1.000 | 0.510 |
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 |
