2WET

Crystal structure of tryptophan 5-halogenase (PyrH) complex with FAD (tryptophan)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2AQJPDB ENTRY 2AQJ

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.20.05M SODIUM CACODYLATE BUFFER PH6.2, 1.4M LI2SO4 0.01M MGCL2
Crystal Properties
Matthews coefficientSolvent content
2.957.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 137.53α = 90
b = 137.53β = 90
c = 307.83γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX10.1SRSPX10.1

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
12.45097.60.0916.971131542
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)
12.42.5392.40.343.74.6

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2AQJ2.448.06108080568498.270.198170.196330.2338RANDOM20.538
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]
-0.72-0.721.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.847
r_dihedral_angle_4_deg19.586
r_dihedral_angle_3_deg14.489
r_dihedral_angle_1_deg5.832
r_scangle_it2.455
r_scbond_it1.543
r_angle_refined_deg1.32
r_mcangle_it0.863
r_mcbond_it0.445
r_chiral_restr0.092
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.847
r_dihedral_angle_4_deg19.586
r_dihedral_angle_3_deg14.489
r_dihedral_angle_1_deg5.832
r_scangle_it2.455
r_scbond_it1.543
r_angle_refined_deg1.32
r_mcangle_it0.863
r_mcbond_it0.445
r_chiral_restr0.092
r_bond_refined_d0.012
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_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 Atoms15958
Nucleic Acid Atoms
Solvent Atoms746
Heterogen Atoms240

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
MOSFLMdata scaling