1TIB

CONFORMATIONAL LABILITY OF LIPASES OBSERVED IN THE ABSENCE OF AN OIL-WATER INTERFACE: CRYSTALLOGRAPHIC STUDIES OF ENZYMES FROM THE FUNGI HUMICOLA LANUGINOSA AND RHIZOPUS DELEMAR


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.0941.13

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.165α = 90
b = 51.994β = 90
c = 45.733γ = 90
Symmetry
Space GroupP 21 21 21

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION1.847.5193450.188
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_tor32.019
p_staggered_tor20.657
p_planar_tor5.013
p_scangle_it3.987
p_scbond_it2.207
p_mcangle_it1.809
p_mcbond_it1.144
p_multtor_nbd0.216
p_xhyhbond_nbd0.203
p_singtor_nbd0.166
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor32.019
p_staggered_tor20.657
p_planar_tor5.013
p_scangle_it3.987
p_scbond_it2.207
p_mcangle_it1.809
p_mcbond_it1.144
p_multtor_nbd0.216
p_xhyhbond_nbd0.203
p_singtor_nbd0.166
p_chiral_restr0.104
p_angle_d0.055
p_planar_d0.053
p_bond_d0.023
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 Atoms2071
Nucleic Acid Atoms
Solvent Atoms356
Heterogen Atoms

Software

Software
Software NamePurpose
PROLSQrefinement