2UUI

Crystal structure of Human Leukotriene C4 Synthase


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
5.8472.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 169.67α = 90
b = 169.67β = 90
c = 169.67γ = 90
Symmetry
Space GroupF 2 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.751.1699.80.0816.17.244247
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)
122.111000.822.27.3

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 DIFFRACTIONMADTHROUGHOUTNONE228.2725914137699.80.1980.1960.237RANDOM38.73
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.946
r_dihedral_angle_4_deg19.962
r_dihedral_angle_3_deg16.234
r_dihedral_angle_1_deg6.033
r_scangle_it3.845
r_scbond_it2.701
r_mcangle_it1.81
r_angle_refined_deg1.78
r_mcbond_it1.175
r_nbtor_refined0.314
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.946
r_dihedral_angle_4_deg19.962
r_dihedral_angle_3_deg16.234
r_dihedral_angle_1_deg6.033
r_scangle_it3.845
r_scbond_it2.701
r_mcangle_it1.81
r_angle_refined_deg1.78
r_mcbond_it1.175
r_nbtor_refined0.314
r_symmetry_hbond_refined0.298
r_xyhbond_nbd_refined0.269
r_symmetry_vdw_refined0.241
r_nbd_refined0.233
r_chiral_restr0.14
r_bond_refined_d0.017
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1208
Nucleic Acid Atoms
Solvent Atoms110
Heterogen Atoms220

Software

Software
Software NamePurpose
REFMACrefinement