1DLR

METHOTREXATE-RESISTANT VARIANTS OF HUMAN DIHYDROFOLATE REDUCTASE WITH SUBSTITUTION OF LEUCINE 22: KINETICS, CRYSTALLOGRAPHY AND POTENTIAL AS SELECTABLE MARKERS


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.6152.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.002α = 90
b = 87.002β = 90
c = 76.728γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
1286710046

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION2.30.167
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_tor21.2
p_orthonormal_tor19.5
p_scangle_it3.268
p_mcangle_it2.856
p_planar_tor2.2
p_scbond_it1.935
p_mcbond_it1.667
p_multtor_nbd0.269
p_xhyhbond_nbd0.257
p_singtor_nbd0.206
RMS Deviations
KeyRefinement Restraint Deviation
p_staggered_tor21.2
p_orthonormal_tor19.5
p_scangle_it3.268
p_mcangle_it2.856
p_planar_tor2.2
p_scbond_it1.935
p_mcbond_it1.667
p_multtor_nbd0.269
p_xhyhbond_nbd0.257
p_singtor_nbd0.206
p_chiral_restr0.176
p_planar_d0.053
p_angle_d0.051
p_bond_d0.016
p_plane_restr0.012
p_angle_deg
p_hb_or_metal_coord
p_xyhbond_nbd
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1505
Nucleic Acid Atoms
Solvent Atoms69
Heterogen Atoms72

Software

Software
Software NamePurpose
PROFFTrefinement