5SD5
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1230
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-10-12 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 29.610, 66.990, 71.990 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.495 - 1.200 |
R-factor | 0.1321 |
Rwork | 0.131 |
R-free | 0.15270 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (dev_2919) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.230 | |
High resolution limit [Å] | 1.200 | 5.370 | 1.200 |
Rmerge | 0.064 | 0.025 | 0.567 |
Rmeas | 0.071 | 0.028 | 0.635 |
Total number of observations | 233499 | ||
Number of reflections | 45612 | 594 | 3326 |
<I/σ(I)> | 15.37 | 44.42 | 2.87 |
Completeness [%] | 99.8 | 98.3 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | MCSG4 F7 (295174f7): 200mM Magnesium chloride, 100mM MES:NaOH pH 6.5, 10mg/mL, seeded from 284871d9, cryo 20% EG, puck djl6-8 |