3FQF
Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine (UCP115A)
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 | 2008-04-19 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.080900 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 79.218, 79.218, 108.746 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.720 - 1.770 |
R-factor | 0.209 |
Rwork | 0.207 |
R-free | 0.24500 |
Structure solution method | DIFFERENCE FOURIER |
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 | 0.008 |
RMSD bond angle | 1.392 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CCP4 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.720 | 1.820 |
High resolution limit [Å] | 1.770 | 1.770 |
Rmerge | 0.068 | 0.167 |
Number of reflections | 17214 | |
<I/σ(I)> | 1.4 | 1.1 |
Completeness [%] | 89.4 | 100 |
Redundancy | 11.1 | 11.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 15% PEG 10000, 150mM Sodium acetate, 100mM MES pH 6.5, 5% Butyrlactone, VAPOR DIFFUSION, HANGING DROP, temperature 277K |