6W29
Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC013)
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 | 2018-03-14 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.459 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 73.519, 73.519, 233.713 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.540 - 2.140 |
R-factor | 0.2076 |
Rwork | 0.206 |
R-free | 0.23880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1gz3 3wja 1gq2 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.665 |
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] | 47.540 | 2.200 |
High resolution limit [Å] | 2.140 | 2.140 |
Rmerge | 0.130 | 1.054 |
Rmeas | 0.136 | 1.180 |
Rpim | 0.040 | 0.509 |
Total number of observations | 13953 | |
Number of reflections | 36499 | 2879 |
<I/σ(I)> | 13 | 1.3 |
Completeness [%] | 99.9 | 98.8 |
Redundancy | 11.1 | 4.8 |
CC(1/2) | 0.998 | 0.530 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M HEPES, 1.2-1.4 M Na3-Citrate |