5SCT
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-783
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | FR-E+ Superbright |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-10-21 |
Detector | Saturn 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 29.190, 67.170, 72.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.257 - 1.550 |
R-factor | 0.1566 |
Rwork | 0.155 |
R-free | 0.18070 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.022 |
RMSD bond angle | 1.503 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (dev_2196) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.590 | |
High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
Rmerge | 0.060 | 0.045 | 0.385 |
Rmeas | 0.062 | 0.046 | 0.421 |
Total number of observations | 300836 | ||
Number of reflections | 21159 | 291 | 1460 |
<I/σ(I)> | 27.62 | 64.88 | 4.48 |
Completeness [%] | 98.8 | 100 | 93.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | MORPHEUS D12: 12.5% PEG1000, 12.5% PEG3350, 12.5% MPD, 20mM each alcohol (1,6-hexanediol, 1-butanol, (RS)-1,2- propanediol, 2-propanol, 1,4-butanediol, 1,2-propanediol), 100mM bicine/Trizma base pH8.5 |