5SDA
Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-774
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 | 2016-07-15 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 74.300, 74.300, 143.630 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.341 - 2.450 |
R-factor | 0.1652 |
Rwork | 0.161 |
R-free | 0.20540 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.011 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (dev_2481) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.510 | |
High resolution limit [Å] | 2.450 | 10.960 | 2.450 |
Rmerge | 0.088 | 0.032 | 0.472 |
Rmeas | 0.094 | 0.035 | 0.503 |
Total number of observations | 121264 | ||
Number of reflections | 15383 | 205 | 1119 |
<I/σ(I)> | 19.59 | 44.55 | 4.35 |
Completeness [%] | 99.4 | 94 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | MCSG2 E5 (273949e5): 200mM Lithium sulfate, 100mM Sodium acetate:acetic acid pH4.5, 30% (w/v) PEG8000; prot conc 26mg/mL, cryo 20% EG, puck ogi6-2 |