7KM7
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001914, tetragonal crystal from
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 | 2020-10-22 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 59.130, 59.130, 129.490 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.660 - 1.800 |
R-factor | 0.1801 |
Rwork | 0.177 |
R-free | 0.20850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NAD and P218-bound structure PDB entry 6uww |
RMSD bond length | 0.008 |
RMSD bond angle | 0.961 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19rc4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.040 | 0.028 | 0.589 |
Rmeas | 0.042 | 0.030 | 0.627 |
Number of reflections | 22100 | 304 | 1611 |
<I/σ(I)> | 28.13 | 59.68 | 3.49 |
Completeness [%] | 99.7 | 92.4 | 99.3 |
Redundancy | 9.298 | 7.207 | 8.336 |
CC(1/2) | 1.000 | 0.999 | 0.951 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | Morpheus screen condition b1: 10% (w/V) PEG 20,000, 20% (V/V) PEG MME 550: 30mM each sodium fluoride, sodium bromide, sodium iodide: 100m MES / imidazole HCl pH 6.5: MyulA.01062.a.B11.PS38525 at 12.52mg/ml + 2.5 mM NADP and SDDC-0001914 (bsi111353): tray 318485b1: cryo: direct: puck poq5-1 |