1M7A
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 7-[2-methoxy-1-(methoxymethyl)ethyl]-7H-pyrrolo[3,2-f] quinazoline-1,3-diamine (GW557)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ELLIOTT GX-21 |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 1989-05-06 |
Detector | XENTRONICS |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 76.910, 67.280, 38.490 |
Unit cell angles | 90.00, 93.07, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.760 |
R-factor | 0.1506 |
Rwork | 0.151 |
Structure solution method | DIRECT REPLACEMENT |
Starting model (for MR) | CANDIDA ALBICANS DHFR (PDB ENTRY 1AI9) |
RMSD bond length | 0.021 |
RMSD bond angle | 0.032 |
Data reduction software | X-GEN |
Data scaling software | X-GEN |
Refinement software | PROFFT |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.830 |
High resolution limit [Å] | 1.760 | 1.760 |
Rmerge | 0.055 | 0.193 |
Number of reflections | 36247 | |
<I/σ(I)> | 18.55 | 2.77 |
Completeness [%] | 94.9 | 72.76 |
Redundancy | 3.18 | 1.693 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH), 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE (GW557), PEG-3350, Potassium 4-morphilineethanesulfonic acid (MES), dithiothreitol (DTT), pH 6.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K |