1AOE

CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QUINAZOLINE (GW345)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5A THREE-FOLD EXCESS OF GW345 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 GW345, 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.
Crystal Properties
Matthews coefficientSolvent content
2.2743

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.91α = 90
b = 67.28β = 93.07
c = 38.49γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray295AREA DETECTORSIEMENSMONOCHROMATOR1987-08-09M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEELLIOTT GX-21

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.691.70.04583.06456682
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.61.7530.2353.061.59

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONDIRECT REPLACEMENTCANDIDA ALBICANS DHFR (PDB ENTRY 1AI9)1.6102456684140091.70.155
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor31
p_staggered_tor14.9
p_scangle_it9.426
p_scbond_it7.783
p_mcangle_it5.537
p_mcbond_it4.6
p_planar_tor3.8
p_chiral_restr0.241
p_singtor_nbd0.165
p_multtor_nbd0.145
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor31
p_staggered_tor14.9
p_scangle_it9.426
p_scbond_it7.783
p_mcangle_it5.537
p_mcbond_it4.6
p_planar_tor3.8
p_chiral_restr0.241
p_singtor_nbd0.165
p_multtor_nbd0.145
p_xyhbond_nbd0.127
p_planar_d0.036
p_angle_d0.031
p_bond_d0.02
p_plane_restr0.02
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3182
Nucleic Acid Atoms
Solvent Atoms353
Heterogen Atoms136

Software

Software
Software NamePurpose
PROFFTrefinement
XENGENdata reduction
XENGENdata scaling