1DRA | pdb_00001dra

CRYSTAL STRUCTURE OF UNLIGANDED ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE. LIGAND-INDUCED CONFORMATIONAL CHANGES AND COOPERATIVITY IN BINDING


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.5551.77

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 92.79α = 90
b = 92.79β = 90
c = 74.06γ = 120
Symmetry
Space GroupP 61

Diffraction

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

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Free (Depositor)Mean Isotropic B
X-RAY DIFFRACTION1.95261880.153
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_tor18.7
p_staggered_tor17.4
p_planar_tor5.8
p_scangle_it5.025
p_mcangle_it3.434
p_scbond_it3.122
p_mcbond_it2.286
p_multtor_nbd0.224
p_chiral_restr0.21
p_xhyhbond_nbd0.206
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor18.7
p_staggered_tor17.4
p_planar_tor5.8
p_scangle_it5.025
p_mcangle_it3.434
p_scbond_it3.122
p_mcbond_it2.286
p_multtor_nbd0.224
p_chiral_restr0.21
p_xhyhbond_nbd0.206
p_singtor_nbd0.197
p_planar_d0.04
p_angle_d0.032
p_bond_d0.013
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 Atoms2510
Nucleic Acid Atoms
Solvent Atoms426
Heterogen Atoms69

Software

Software
Software NamePurpose
PROLSQrefinement