3CHS | pdb_00003chs

Crystal structure of leukotriene A4 hydrolase in complex with (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1LIQUID DIFFUSION8298PEG 8000, SODIUM ACETATE, IMIDEAZOLE PH 6.8, YBCL2, BESTATIN, PH 8.0, LIQUID DIFFUSION, TEMPERATURE 298K, pH 8.00
Crystal Properties
Matthews coefficientSolvent content
2.7254.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.618α = 90
b = 133.266β = 90
c = 83.644γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2003-12-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I711MAX III711

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
12.5519.9699.982528725287

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT2.5519.9623992129199.980.213060.211190.240.247530.27RANDOM29.509
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]
0.762.18-2.94
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.619
r_scangle_it1.464
r_angle_refined_deg1.054
r_scbond_it0.887
r_mcangle_it0.631
r_mcbond_it0.337
r_symmetry_vdw_refined0.242
r_nbd_refined0.192
r_xyhbond_nbd_refined0.123
r_metal_ion_refined0.081
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.619
r_scangle_it1.464
r_angle_refined_deg1.054
r_scbond_it0.887
r_mcangle_it0.631
r_mcbond_it0.337
r_symmetry_vdw_refined0.242
r_nbd_refined0.192
r_xyhbond_nbd_refined0.123
r_metal_ion_refined0.081
r_symmetry_hbond_refined0.08
r_chiral_restr0.071
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
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 Atoms4876
Nucleic Acid Atoms
Solvent Atoms67
Heterogen Atoms35

Software

Software
Software NamePurpose
REFMACrefinement
CNXrefinement
CNXphasing