3FHE

Leukotriene A4 Hydrolase complexed with inhibitor N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1HS6PDB ENTRY 1HS6

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.513% PEG 8000, 100 MM IMIDAZOLE PH 6.5, 100 MM NAACETATE, 5 MM YBCL3, VAPOR DIFFUSION, SITTING DROP
Crystal Properties
Matthews coefficientSolvent content
2.4249.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.911α = 90
b = 86.844β = 90
c = 99.318γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.1ALS5.0.1

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
12.165036265

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 1HS62.16503626518160.1660.1640.219RANDOM24.53
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]
0.03-1.041.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.528
r_dihedral_angle_4_deg20.58
r_dihedral_angle_3_deg13.586
r_dihedral_angle_1_deg6.232
r_scangle_it4.403
r_scbond_it2.999
r_mcangle_it2.069
r_angle_refined_deg1.422
r_mcbond_it1.168
r_angle_other_deg0.918
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.528
r_dihedral_angle_4_deg20.58
r_dihedral_angle_3_deg13.586
r_dihedral_angle_1_deg6.232
r_scangle_it4.403
r_scbond_it2.999
r_mcangle_it2.069
r_angle_refined_deg1.422
r_mcbond_it1.168
r_angle_other_deg0.918
r_mcbond_other0.216
r_chiral_restr0.088
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4849
Nucleic Acid Atoms
Solvent Atoms433
Heterogen Atoms37

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement