5HF0
Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 79.098, 79.098, 107.931 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.646 - 2.245 |
R-factor | 0.1703 |
Rwork | 0.168 |
R-free | 0.21670 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.912 |
Data reduction software | HKL-2000 |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.650 | 2.280 |
High resolution limit [Å] | 2.240 | 2.240 |
Rmerge | 0.144 | |
Number of reflections | 10059 | |
<I/σ(I)> | 68.5 | |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 14 | 14.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 0.1 M MES, pH 5.5, 0.2M Sodium Acetate, 17% PEG 10,000 and 1% gamma-butyrolactone |