3EEJ
Candida glabrata Dihydrofolate Reductase complexed with 2,4-diamino-5-[3-methyl-3-(3-methoxy-5-phenylphenyl)prop-1-ynyl]-6-methylpyrimidine(UCP111D) and NADPH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-02-27 |
Spacegroup name | P 41 |
Unit cell lengths | 42.871, 42.871, 231.485 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.480 - 2.110 |
R-factor | 0.17 |
Rwork | 0.167 |
R-free | 0.22900 |
RMSD bond length | 0.022 |
RMSD bond angle | 2.268 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
Rmerge | 0.055 | 0.032 | 0.108 |
Number of reflections | 23986 | ||
<I/σ(I)> | 36.043 | ||
Completeness [%] | 98.8 | 99.7 | 92.2 |
Redundancy | 4.4 | 4.9 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | PEG4000, MgCl2, pH 8.5, vapor diffusion, hanging drop, temperature 277K |