3F0S
Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-(3,5-dimethylphenyl)phenyl)but-1-ynyl]-6-methylpyrimidine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 77.2 |
Detector technology | CCD |
Collection date | 2008-02-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.080900 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 78.958, 78.958, 107.422 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 37.060 - 2.700 |
R-factor | 0.204 |
Rwork | 0.201 |
R-free | 0.26900 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | Sa F98Y DHFR bound to Folate and NADPH (Dale et al. J.Mol.Biol. 1997 structure not deposited in the PDB) |
RMSD bond length | 0.012 |
RMSD bond angle | 1.675 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.060 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.076 | 0.261 |
Number of reflections | 5169 | |
<I/σ(I)> | 3.1 | 4.7 |
Completeness [%] | 92.0 | 87.9 |
Redundancy | 2.8 | 1.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 15 % PEG 10000, 150 mM Sodium acetate, 100 mM MES pH 6.5, 5 % Butyrlactone, VAPOR DIFFUSION, HANGING DROP, temperature 277K |