5SCV
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-889
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | Rotating Copper Anode |
Source details | FRE+ Superbright |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-16 |
Detector | Saturn 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 30.260, 67.420, 75.250 |
Unit cell angles | 90.00, 96.42, 90.00 |
Refinement procedure
Resolution | 37.389 - 1.550 |
R-factor | 0.1617 |
Rwork | 0.160 |
R-free | 0.19230 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.012 |
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 | 0.054 | 0.029 | 0.544 |
Rmeas | 0.057 | 0.030 | 0.630 |
Total number of observations | 410403 | ||
Number of reflections | 42503 | 520 | 2815 |
<I/σ(I)> | 27.81 | 103.07 | 2.46 |
Completeness [%] | 97.3 | 99.2 | 85.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | MCSG1 F3 (267577f3): 20%PEG3350, 200mM Ammonium citrate dibasic pH5.0, 3.5mM EBSI5603, protein concentration 40.69mg/mL, cryo 20% EG, puck iri2-1 |