5CUU
Crystal structure of Trypanosoma cruzi Vacuolar Soluble Pyrophosphatases in complex with bisphosphonate inhibitor BPH-1260
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL15A1 |
Synchrotron site | NSRRC |
Beamline | BL15A1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-09-28 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 100.775, 102.630, 158.834 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.960 |
Rwork | 0.194 |
R-free | 0.27350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5cuv |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | CNS (1.21) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.000 | 25.000 | 3.070 |
High resolution limit [Å] | 2.960 | 6.350 | 2.960 |
Rmerge | 0.062 | 0.023 | 0.500 |
Rmeas | 0.070 | 0.027 | 0.565 |
Rpim | 0.032 | 0.013 | 0.258 |
Total number of observations | 78125 | ||
Number of reflections | 17519 | ||
<I/σ(I)> | 12.8 | ||
Completeness [%] | 99.9 | 98.9 | 100 |
Redundancy | 4.5 | 4.1 | 4.5 |
CC(1/2) | 0.999 | 0.874 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 298 | magnesium sulfate heptahydrate, tri-sodium citrate dihydrate |