5HXI

2-Methyl-3-hydroxypyridine-5-carboxylic acid oxygenase, 5HN bound


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52938% PEG8000, 0.1M Tris-HCl pH 8.5
Crystal Properties
Matthews coefficientSolvent content
2.5651.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.338α = 90
b = 131.14β = 90
c = 132.282γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX225HE2012-05-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL44XU0.9000SPring-8BL44XU

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
11.593.1399.80.06317.76.66849468494
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)
11.51.531000.3796.6

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.55065011346899.540.152070.150910.17402RANDOM13.594
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]
0.73-0.48-0.25
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.868
r_sphericity_free18.16
r_dihedral_angle_4_deg14.948
r_dihedral_angle_3_deg10.864
r_dihedral_angle_1_deg5.863
r_sphericity_bonded4.071
r_long_range_B_refined1.471
r_long_range_B_other1.471
r_angle_refined_deg1.191
r_angle_other_deg0.854
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.868
r_sphericity_free18.16
r_dihedral_angle_4_deg14.948
r_dihedral_angle_3_deg10.864
r_dihedral_angle_1_deg5.863
r_sphericity_bonded4.071
r_long_range_B_refined1.471
r_long_range_B_other1.471
r_angle_refined_deg1.191
r_angle_other_deg0.854
r_scangle_other0.607
r_mcangle_it0.559
r_mcangle_other0.559
r_scbond_it0.509
r_scbond_other0.509
r_mcbond_it0.46
r_mcbond_other0.459
r_rigid_bond_restr0.425
r_chiral_restr0.067
r_bond_refined_d0.005
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2866
Nucleic Acid Atoms
Solvent Atoms476
Heterogen Atoms100

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
REFMACphasing