6VV6
Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB113
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 | 2017-03-23 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.48 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.681, 71.812, 72.041 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.349 - 2.235 |
R-factor | 0.1882 |
Rwork | 0.180 |
R-free | 0.24850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1df7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.128 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | PHENIX (1.14) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.860 | 46.411 | 2.360 |
High resolution limit [Å] | 2.235 | 7.070 | 2.235 |
Rmerge | 0.181 | 0.883 | |
Rmeas | 0.270 | 0.190 | 0.925 |
Rpim | 0.076 | 0.054 | 0.272 |
Number of reflections | 15797 | 582 | 2223 |
<I/σ(I)> | 6.7 | 2.9 | 0.8 |
Completeness [%] | 99.8 | 99.7 | 98.4 |
Redundancy | 12.7 | 12.2 | 11.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 297 | 1.6 M ammonium sulfate, 100 mM MES (2-(N-morpholino) ethanesulfonic acid), pH 6.5, 10 mM CoCl2 |