3F0Q
Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-(2,6-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 | 2008-06-20 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.080900 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 79.161, 79.161, 108.801 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.920 - 2.080 |
R-factor | 0.196 |
Rwork | 0.195 |
R-free | 0.23100 |
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 | 0.010 |
RMSD bond angle | 1.380 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.920 | 2.290 |
High resolution limit [Å] | 2.080 | 2.080 |
Rmerge | 0.050 | 0.143 |
Number of reflections | 10908 | |
<I/σ(I)> | 8.6 | 2.7 |
Completeness [%] | 87.9 | 95.3 |
Redundancy | 10.4 | 12.2 |
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 |