5SCQ
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-614
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | Rotating Copper Anode |
Source details | FRE+ Superbright |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-28 |
Detector | Saturn 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 29.280, 66.880, 77.360 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.483 - 1.650 |
R-factor | 0.1557 |
Rwork | 0.152 |
R-free | 0.18700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.060 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (dev_2271) |
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 | 0.057 | 0.029 | 0.459 |
Rmeas | 0.060 | 0.030 | 0.526 |
Total number of observations | 234112 | ||
Number of reflections | 18741 | 249 | 1176 |
<I/σ(I)> | 29.4 | 87.51 | 2.77 |
Completeness [%] | 98.7 | 98.8 | 85.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | Wizard 3/4 D11 (267569d11): 30% PEG5000 MME, 200mM Ammonium sulfate, 100mM MES/Sodium hydroxide pH6.5, 3.5mM EBSI5522, protein concentration 40.69mg/mL, cryo 10% EG, puck uhg3-3 |