5QPR
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with XST00001145b
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 | 58.204, 58.204, 397.613 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 66.360 - 1.670 |
R-factor | 0.1778 |
Rwork | 0.176 |
R-free | 0.21630 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1yhk |
RMSD bond length | 0.023 |
RMSD bond angle | 1.946 |
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] | 29.370 | 29.370 | 1.710 |
High resolution limit [Å] | 1.670 | 7.450 | 1.670 |
Rmerge | 0.090 | 0.042 | 0.829 |
Rmeas | 0.093 | 0.044 | 0.857 |
Rpim | 0.022 | 0.012 | 0.216 |
Total number of observations | 865429 | 10038 | 52136 |
Number of reflections | 48552 | ||
<I/σ(I)> | 18.8 | 49 | 2.2 |
Completeness [%] | 99.8 | 98.7 | 97.2 |
Redundancy | 17.8 | 14 | 15.2 |
CC(1/2) | 0.998 | 0.995 | 0.859 |
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 |