2CBD

STRUCTURE OF NATIVE AND APO CARBONIC ANHYDRASE II AND SOME OF ITS ANION-LIGAND COMPLEXES


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.1542.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.7α = 90
b = 41.7β = 104.6
c = 73γ = 90
Symmetry
Space GroupP 1 21 1

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-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION1.6710261900.152
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_tor30.4
p_staggered_tor15.7
p_planar_tor3.7
p_scangle_it3.575
p_scbond_it2.261
p_mcangle_it1.689
p_mcbond_it1.05
p_chiral_restr0.234
p_singtor_nbd0.159
p_multtor_nbd0.159
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor30.4
p_staggered_tor15.7
p_planar_tor3.7
p_scangle_it3.575
p_scbond_it2.261
p_mcangle_it1.689
p_mcbond_it1.05
p_chiral_restr0.234
p_singtor_nbd0.159
p_multtor_nbd0.159
p_xhyhbond_nbd0.144
p_planar_d0.049
p_angle_d0.037
p_bond_d0.021
p_plane_restr0.019
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 Atoms2059
Nucleic Acid Atoms
Solvent Atoms217
Heterogen Atoms5

Software

Software
Software NamePurpose
PROFFTrefinement