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1IA4

Candida albicans dihydrofolate reductase complex in which the dihydronicotinamide moiety of dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) is displaced by 5-{[4-(4-MORPHOLINYL)PHENYL]SULFANYL}-2,4-QUINAZOLINEDIAMIN (GW2021)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsELLIOTT GX-21
Temperature [K]293
Detector technologyAREA DETECTOR
Collection date1989-08-11
DetectorXENTRONICS
Spacegroup nameP 1 21 1
Unit cell lengths77.050, 67.090, 38.540
Unit cell angles90.00, 93.43, 90.00
Refinement procedure
Resolution10.000 - 1.850
R-factor0.159
Rwork0.159
Structure solution methodDIRECT REPLACEMENT
Starting model (for MR)CANDIDA ALBICANS DHFR (PDB ENTRY 1AI9)
RMSD bond length0.021
RMSD bond angle0.035
Data reduction softwareX-GEN
Data scaling softwareX-GEN
Refinement softwarePROFFT
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]25.0001.960
High resolution limit [Å]1.8501.850
Rmerge0.0740.293
Number of reflections32740
<I/σ(I)>7.771.3
Completeness [%]97.691.1
Redundancy3.581.98
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.54

*

DIHYDRO-NICOTINAMIDE-ADENINE- DINUCLEOTIDE PHOSPHATE (NADPH), 5-{[4-(4-MORPHOLINYL) PHENYL]SULFANYL}-2,4-QUINAZOLINEDIAMINE (GW2021), PEG-3350, POTASSIUM 4-MORPHILINEETHANESULFONIC ACID, DITHIOTHREITOL A THREE-FOLD EXCESS OF GW2021 AND THREE-FOLD EXCESS OF NADPH WAS ADDED TO THE C. ALBICANS DHFR SOLUTION AND LET STAND 277K OVERNIGHT. 17-20 MG/ML C. ALBICANS DHFR IN 50 UM GW995, 50 UM NADPH, 20 MM KMES, 1 MM DTT, PH 6.5 WAS MIXED WITH AN EQUAL PART OF 26 - 34% PEG-3350, THE RESERVOIR SOLUTION. , VAPOR DIFFUSION, HANGING DROP
Crystallization Reagents in Literatures
IDcrystal IDsolutionreagent nameconcentration (unit)details
11dropprotein17-20 (mg/ml)
21dropKMES50 (mM)
31dropNADPH1 (mM)
41dropdithiothreitol1 (mM)
51reservoirPEG335026-34 (%)

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