8PHL

Human carbonic anhydrase II containing 4-fluorophenylalanine


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1CA2 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2932.9 Ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
238.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.82α = 90
b = 40.9β = 104.73
c = 70.87γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELBruker PHOTON III2023-02-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SEALED TUBEBRUKER D8 QUEST1.541

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.331.599.40.10.999.7757104
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.31.3397.40.70.641.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.331.550941268293.730.178720.177870.19448RANDOM14.147
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]
0.04-0.10.02-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg14.269
r_dihedral_angle_1_deg7.109
r_dihedral_angle_2_deg4.75
r_rigid_bond_restr4.482
r_long_range_B_refined2.793
r_long_range_B_other2.49
r_scangle_other1.715
r_angle_refined_deg1.622
r_mcangle_it1.531
r_mcangle_other1.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg14.269
r_dihedral_angle_1_deg7.109
r_dihedral_angle_2_deg4.75
r_rigid_bond_restr4.482
r_long_range_B_refined2.793
r_long_range_B_other2.49
r_scangle_other1.715
r_angle_refined_deg1.622
r_mcangle_it1.531
r_mcangle_other1.53
r_scbond_it1.237
r_scbond_other1.237
r_mcbond_it1.097
r_mcbond_other1.096
r_angle_other_deg0.584
r_chiral_restr0.085
r_bond_refined_d0.009
r_gen_planes_refined0.009
r_gen_planes_other0.002
r_bond_other_d0.001
r_dihedral_angle_4_deg
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2070
Nucleic Acid Atoms
Solvent Atoms256
Heterogen Atoms11

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing