5N3W

Crystal structure of LTA4H bound to a selective inhibitor against LTB4 generation


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29120 % PEG 8000, 0.1 M Sodium Acetate, 0.15 mM Imidazole pH7.8, 5 mM YbCl3
Crystal Properties
Matthews coefficientSolvent content
2.4249.13

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.25α = 90
b = 87.05β = 90
c = 99.96γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2015-07-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I020.97949DiamondI02

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.310096.40.1425.93.829612
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.32.4294.10.4971.93.34129

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 REPLACEMENTTHROUGHOUT1SQM2.365.6528048153695.40.241960.239460.28758RANDOM26.975
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]
0.07-4.484.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.885
r_dihedral_angle_4_deg21.864
r_dihedral_angle_3_deg16.256
r_long_range_B_refined6.141
r_long_range_B_other6.141
r_dihedral_angle_1_deg5.842
r_scangle_other4.114
r_scbond_it2.934
r_scbond_other2.933
r_mcangle_other2.746
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.885
r_dihedral_angle_4_deg21.864
r_dihedral_angle_3_deg16.256
r_long_range_B_refined6.141
r_long_range_B_other6.141
r_dihedral_angle_1_deg5.842
r_scangle_other4.114
r_scbond_it2.934
r_scbond_other2.933
r_mcangle_other2.746
r_mcangle_it2.745
r_mcbond_it1.778
r_mcbond_other1.776
r_angle_refined_deg1.712
r_angle_other_deg1.054
r_chiral_restr0.088
r_bond_refined_d0.013
r_gen_planes_refined0.006
r_bond_other_d0.003
r_gen_planes_other0.002
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4844
Nucleic Acid Atoms
Solvent Atoms437
Heterogen Atoms29

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing