3FUE | pdb_00003fue

Leukotriene A4 hydrolase in complex with fragment 5-chloroindole and bestatin


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3FH7PDB entry 3FH7

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.528913% PEG 8000, 100 mM Imidazole pH 6.5, 100 mM Na Acetate, 5 mM YbCl3, soak vs. 25 mM 5-chloroindole then 25 mM 5-chloroindole plus 1 mM bestatin, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Crystal Properties
Matthews coefficientSolvent content
2.4249.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.084α = 90
b = 86.936β = 90
c = 99.111γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102008-06-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.10.977408ALS5.0.1

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
12.385097.60.1264.73.826939
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)
2.382.4997.50.4253.7

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 3FH72.38502690213700.1940.1910.190.250.25RANDOM16.43
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]
0.4-1.220.82
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.069
r_dihedral_angle_4_deg18.296
r_dihedral_angle_3_deg15.65
r_dihedral_angle_1_deg6.41
r_angle_other_deg4.488
r_scangle_it3.997
r_scbond_it2.496
r_angle_refined_deg1.649
r_mcangle_it1.396
r_mcbond_it0.726
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.069
r_dihedral_angle_4_deg18.296
r_dihedral_angle_3_deg15.65
r_dihedral_angle_1_deg6.41
r_angle_other_deg4.488
r_scangle_it3.997
r_scbond_it2.496
r_angle_refined_deg1.649
r_mcangle_it1.396
r_mcbond_it0.726
r_chiral_restr0.103
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_bond_other_d0.005
r_gen_planes_other0.004
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4853
Nucleic Acid Atoms
Solvent Atoms125
Heterogen Atoms41

Software

Software
Software NamePurpose
ADSCdata collection
MOLREPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling