7K62
Crystal Structure of Dihydrofolate reductase from Mycobacterium kansasii in complex with NADP and inhibitor P218
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 | 2020-08-06 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.100, 66.250, 86.120 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.390 - 2.050 |
R-factor | 0.216 |
Rwork | 0.211 |
R-free | 0.26830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1df7 as per Morda |
RMSD bond length | 0.007 |
RMSD bond angle | 0.919 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MoRDa |
Refinement software | PHENIX (1.18.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.100 |
High resolution limit [Å] | 2.050 | 9.170 | 2.050 |
Rmerge | 0.060 | 0.021 | 0.598 |
Rmeas | 0.067 | 0.024 | 0.692 |
Number of reflections | 22844 | 296 | 1637 |
<I/σ(I)> | 14.45 | 44.62 | 1.99 |
Completeness [%] | 99.7 | 97 | 99.3 |
Redundancy | 5.108 | 4.361 | 3.947 |
CC(1/2) | 0.999 | 0.999 | 0.826 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | Microlytics Morpheus screen, condition E4: 12.5% (w/V) PEG 1000, 12.5% (w/v) PEG 3350, 12.5% (V/V) MPD: 30mM of each diethyleneglycol, triethyleneglycol, tetraethyleneglycol, pentaethyleneglycol: 100mM MES/imidazole pH 6.5. MykaA.01062.a.B1.PS38569 at 5.22mg/ml + 2mM each NADP and P218: tray 309622 e4: cryo: direct: puck kdu7-7 |