2CD2

LIGAND INDUCED CONFORMATIONAL CHANGES IN THE CRYSTAL STRUCTURES OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COMPLEXES WITH FOLATE AND NADP+


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16pH 6.00
Crystal Properties
Matthews coefficientSolvent content
1.9748

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.305α = 90
b = 43.145β = 94.77
c = 61.147γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray2931998-03-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.9897.40.05212.82.6150782
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.98

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENT1.9821287197.40.19629.35
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_staggered_tor20.1
p_transverse_tor18.7
p_scbond_it2.898
p_mcangle_it2.705
p_planar_tor2.1
p_mcbond_it1.641
p_multtor_nbd0.251
p_xyhbond_nbd0.224
p_singtor_nbd0.192
p_chiral_restr0.17
RMS Deviations
KeyRefinement Restraint Deviation
p_staggered_tor20.1
p_transverse_tor18.7
p_scbond_it2.898
p_mcangle_it2.705
p_planar_tor2.1
p_mcbond_it1.641
p_multtor_nbd0.251
p_xyhbond_nbd0.224
p_singtor_nbd0.192
p_chiral_restr0.17
p_planar_d0.045
p_angle_d0.041
p_bond_d0.013
p_plane_restr0.011
p_angle_deg
p_hb_or_metal_coord
p_scangle_it
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1686
Nucleic Acid Atoms
Solvent Atoms75
Heterogen Atoms80

Software

Software
Software NamePurpose
PROLSQrefinement
DENZOdata reduction
SCALEPACKdata scaling