1DAJ

COMPARISON OF TERNARY COMPLEXES OF PNEUMOCYSTIS CARINII AND WILD TYPE HUMAN DIHYDROFOLATE REDUCTASE WITH COENZYME NADPH AND A NOVEL CLASSICAL ANTITUMOR FURO[2,3D]PYRIMIDINE ANTIFOLATE


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.0439.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.171α = 90
b = 43.094β = 94.85
c = 61.049γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayIMAGE PLATERIGAKU RAXIS1994-07-14
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1

Data Collection

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION2.3856310.18126.72
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_tor27.3
p_staggered_tor20.4
p_mcangle_it2.112
p_planar_tor1.8
p_scangle_it1.768
p_mcbond_it1.327
p_scbond_it1.212
p_multtor_nbd0.284
p_xyhbond_nbd0.273
p_singtor_nbd0.213
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor27.3
p_staggered_tor20.4
p_mcangle_it2.112
p_planar_tor1.8
p_scangle_it1.768
p_mcbond_it1.327
p_scbond_it1.212
p_multtor_nbd0.284
p_xyhbond_nbd0.273
p_singtor_nbd0.213
p_chiral_restr0.136
p_angle_d0.038
p_planar_d0.033
p_bond_d0.012
p_plane_restr0.01
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 Atoms1686
Nucleic Acid Atoms
Solvent Atoms42
Heterogen Atoms80

Software

Software
Software NamePurpose
PROFFTrefinement
R-AXISdata reduction