5SCZ
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1224
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | PAD |
Collection date | 2017-05-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 29.500, 67.220, 72.330 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.239 - 1.750 |
R-factor | 0.151 |
Rwork | 0.146 |
R-free | 0.19510 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.879 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (dev_2744) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.800 | |
High resolution limit [Å] | 1.750 | 7.830 | 1.750 |
Rmerge | 0.072 | 0.033 | 0.296 |
Rmeas | 0.079 | 0.037 | 0.358 |
Total number of observations | 83319 | ||
Number of reflections | 15004 | 209 | 997 |
<I/σ(I)> | 18.87 | 39.05 | 3.84 |
Completeness [%] | 99.1 | 100 | 92.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | MCSG4 F7 (291329f7): 200mM magnesium formate, 100mM MES:NaOH pH6.5, 25% (w/v) PEG4000, 10mg/mL protein conc., cryo 15% ethylene glycol, puck pwp0-16 |