6W2N
Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC009)
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 | 2018-09-28 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.4586 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 73.835, 73.835, 234.506 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.960 - 1.880 |
R-factor | 0.1945 |
Rwork | 0.193 |
R-free | 0.22230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6w29 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.715 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.690 | 1.920 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.089 | 0.968 |
Rmeas | 0.094 | 1.034 |
Rpim | 0.027 | 0.345 |
Total number of observations | 593811 | 23506 |
Number of reflections | 53637 | 3114 |
<I/σ(I)> | 19.4 | 1.9 |
Completeness [%] | 99.4 | 91.9 |
Redundancy | 11.1 | 7.5 |
CC(1/2) | 0.999 | 0.585 |
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 |