5SWU

Dehydroquinate dehydratase from A. fumigatus AroM


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP297Protein: 6.1 mg/ml, 0.5 M NaCl, 10 mM Tris pH 8.3, 1 mM BME Crystallization condition: JCSG+ F7 (qiagen), 0.8 M Succinic acid (pH 7)
Crystal Properties
Matthews coefficientSolvent content
2.448.84

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 85.193α = 90
b = 141.397β = 90
c = 46.4γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2014-02-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G.978APS21-ID-G

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
12.13094.20.09916.75.631559
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.12.14720.6730.8121.74.4

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 DIFFRACTIONTHROUGHOUT2.128.6829930158594.110.193980.191250.24669RANDOM44.068
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]
-3.26-2.015.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.05
r_dihedral_angle_4_deg15.648
r_dihedral_angle_3_deg14.674
r_dihedral_angle_1_deg5.914
r_long_range_B_refined4.964
r_long_range_B_other4.901
r_scangle_other2.612
r_mcangle_it2.369
r_mcangle_other2.369
r_scbond_it1.551
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.05
r_dihedral_angle_4_deg15.648
r_dihedral_angle_3_deg14.674
r_dihedral_angle_1_deg5.914
r_long_range_B_refined4.964
r_long_range_B_other4.901
r_scangle_other2.612
r_mcangle_it2.369
r_mcangle_other2.369
r_scbond_it1.551
r_scbond_other1.551
r_angle_refined_deg1.456
r_mcbond_it1.402
r_mcbond_other1.401
r_angle_other_deg0.928
r_chiral_restr0.077
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3898
Nucleic Acid Atoms
Solvent Atoms238
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling
PHASERphasing