3SGY
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3S)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1006)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 77.2 |
Detector technology | CCD |
Collection date | 2010-05-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.1000 |
Spacegroup name | P 61 |
Unit cell lengths | 78.826, 78.826, 107.277 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.180 - 2.598 |
R-factor | 0.2165 |
Rwork | 0.214 |
R-free | 0.26660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Sa DHFR bound to Folate and NADPH (Dale et al. 1997) |
RMSD bond length | 0.008 |
RMSD bond angle | 1.246 |
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] | 42.180 | 2.640 |
High resolution limit [Å] | 2.598 | 2.598 |
Rmerge | 0.082 | 0.291 |
Number of reflections | 11379 | |
<I/σ(I)> | 31.1 | 5.5 |
Completeness [%] | 97.3 | 98.8 |
Redundancy | 5.7 | 5.7 |
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 |