6W53
Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC070)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS BEAMLINE W01B-MX2 |
Synchrotron site | LNLS |
Beamline | W01B-MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-24 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.4587 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 73.172, 73.172, 233.069 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.170 - 2.100 |
R-factor | 0.1825 |
Rwork | 0.181 |
R-free | 0.20490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6w29 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.717 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.290 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.075 | 0.515 |
Rmeas | 0.082 | 0.576 |
Rpim | 0.033 | 0.249 |
Total number of observations | 218672 | 10575 |
Number of reflections | 35984 | 2272 |
<I/σ(I)> | 14.4 | 2.4 |
Completeness [%] | 95.1 | 75 |
Redundancy | 6.1 | 4.7 |
CC(1/2) | 0.999 | 0.804 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 0.1 M HEPES, 1.2-1.4 M Na3-Citrate |