5SCN
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-25
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-16 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 30.180, 65.810, 78.130 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.153 - 1.450 |
R-factor | 0.1506 |
Rwork | 0.149 |
R-free | 0.18050 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.635 |
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 | 1.490 | |
High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
Rmerge | 0.054 | 0.030 | 0.566 |
Rmeas | 0.058 | 0.033 | 0.610 |
Total number of observations | 202432 | ||
Number of reflections | 28350 | 373 | 2051 |
<I/σ(I)> | 20.19 | 46.89 | 3.13 |
Completeness [%] | 99.8 | 97.9 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | MCSG1 condition D4: 0.2 M sodium thiocyanate pH 6.90, 20% PEG3350 |