6NNE
Crystal structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with diaverdine
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 | 2018-04-25 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.4 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.663, 72.175, 72.381 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.351 - 1.595 |
R-factor | 0.1794 |
Rwork | 0.177 |
R-free | 0.21880 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.8) |
Phasing software | PHASER |
Refinement software | PHENIX ((1.14_3260)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.940 | 46.940 | 1.620 |
High resolution limit [Å] | 1.590 | 8.590 | 1.590 |
Rmerge | 0.108 | 0.086 | 0.943 |
Rmeas | 0.113 | 0.090 | 0.988 |
Rpim | 0.032 | 0.027 | 0.292 |
Total number of observations | 515905 | ||
Number of reflections | 43721 | 341 | 2138 |
<I/σ(I)> | 12.9 | ||
Completeness [%] | 99.8 | 99.4 | 96.2 |
Redundancy | 11.8 | 10.9 | 11 |
CC(1/2) | 0.997 | 0.995 | 0.801 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 1.8 M Ammonium Sulphate, 10 mM cobalt chloride, 100 mM MES |