5SCM
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-22
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | FR-E+ Superbright |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-15 |
Detector | Saturn 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 29.920, 68.550, 77.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.725 - 1.650 |
R-factor | 0.1792 |
Rwork | 0.178 |
R-free | 0.20670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.260 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (dev_1932) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.690 | |
High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
Rmerge | 0.067 | 0.050 | 0.326 |
Rmeas | 0.069 | 0.051 | 0.386 |
Total number of observations | 239767 | ||
Number of reflections | 19706 | 268 | 1327 |
<I/σ(I)> | 23.62 | 57.56 | 3.83 |
Completeness [%] | 99.1 | 99.3 | 92.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | MCSG1 condition H2: 0.2 M potassium iodide, 20% PEG3350 |