7KI8
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001580
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 | 2020-10-01 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 29.460, 70.860, 36.160 |
Unit cell angles | 90.00, 111.41, 90.00 |
Refinement procedure
Resolution | 33.660 - 1.250 |
R-factor | 0.134 |
Rwork | 0.133 |
R-free | 0.15860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NAD and P218-bound structure PDB entry 6uww |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19rc2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 33.660 | 33.660 | 1.280 |
High resolution limit [Å] | 1.250 | 5.590 | 1.250 |
Rmerge | 0.056 | 0.038 | 0.424 |
Rmeas | 0.066 | 0.045 | 0.522 |
Total number of observations | 138500 | ||
Number of reflections | 38062 | 448 | 2775 |
<I/σ(I)> | 12.65 | 29.45 | 2.38 |
Completeness [%] | 99.5 | 98.2 | 97.8 |
Redundancy | 3.639 | 3.596 | 2.956 |
CC(1/2) | 0.998 | 0.996 | 0.774 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | Microlytic Morpheus screen, condition A5: 10% (w/V) PEG 20000, 20% (v/v) PEG MME 550: 30mM each MgCl2, CaCl2: 100mM MES / imidazole pH 6.5: MyulA.01062.a.B13.PS38558 at 7.98mg/ml + 2.5mM NADP + 2.5mM SDDC-0001580): tray 318200 A1: cryo: direct: puck ucx6-1 |