1W7L | pdb_00001w7l

Crystal structure of human kynurenine aminotransferase I


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17pH 7.00
Crystal Properties
Matthews coefficientSolvent content
4.3571.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 146.372α = 90
b = 146.372β = 90
c = 67.449γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
125099.90.055.654768

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-Free (Depositor)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT229.75547688341000.1930.1920.227RANDOM39.04
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]
-2.46-1.23-2.463.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.773
r_scangle_it2.988
r_scbond_it1.731
r_mcangle_it1.222
r_angle_refined_deg1.167
r_mcbond_it0.639
r_symmetry_hbond_refined0.201
r_nbd_refined0.193
r_symmetry_vdw_refined0.161
r_xyhbond_nbd_refined0.144
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.773
r_scangle_it2.988
r_scbond_it1.731
r_mcangle_it1.222
r_angle_refined_deg1.167
r_mcbond_it0.639
r_symmetry_hbond_refined0.201
r_nbd_refined0.193
r_symmetry_vdw_refined0.161
r_xyhbond_nbd_refined0.144
r_chiral_restr0.082
r_bond_refined_d0.01
r_gen_planes_refined0.004
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_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 Atoms3321
Nucleic Acid Atoms
Solvent Atoms437
Heterogen Atoms15

Software

Software
Software NamePurpose
REFMACrefinement