1DLS

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
2.6453.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.496α = 90
b = 87.496β = 90
c = 76.733γ = 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
1286911402

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 DIFFRACTION2.30.156
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_orthonormal_tor21.4
p_staggered_tor19.7
p_scangle_it4.27
p_mcangle_it3.31
p_planar_tor3.1
p_scbond_it2.75
p_mcbond_it2.32
p_multtor_nbd0.261
p_xhyhbond_nbd0.238
p_singtor_nbd0.204
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor21.4
p_staggered_tor19.7
p_scangle_it4.27
p_mcangle_it3.31
p_planar_tor3.1
p_scbond_it2.75
p_mcbond_it2.32
p_multtor_nbd0.261
p_xhyhbond_nbd0.238
p_singtor_nbd0.204
p_chiral_restr0.19
p_angle_d0.054
p_planar_d0.054
p_bond_d0.024
p_plane_restr0.018
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 Atoms1506
Nucleic Acid Atoms
Solvent Atoms111
Heterogen Atoms81

Software

Software
Software NamePurpose
PROFFTrefinement