4WX0

UndA complexed with beta-hydroxydodecanoic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2980.1 M MES, 1.8 M ammonium sulfate, 0.2 mM iron(II) ammonium sulfate, pH 6.5-7.0
Crystal Properties
Matthews coefficientSolvent content
2.9658.51

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.41α = 90
b = 73.99β = 90
c = 142.51γ = 90
Symmetry
Space GroupP 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2013-09-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.3.11.11587ALS8.3.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.765.7595.814.58.475678
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.7370.91.15.1

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 DIFFRACTIONTHROUGHOUT1.765.7571841383995.570.139070.136710.18454RANDOM30.927
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]
0.44-0.43
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free40.039
r_dihedral_angle_2_deg36.661
r_dihedral_angle_4_deg19.573
r_rigid_bond_restr16.554
r_sphericity_bonded16.337
r_dihedral_angle_3_deg12.078
r_long_range_B_refined7.532
r_long_range_B_other7.134
r_scangle_other6.594
r_mcangle_other5.889
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free40.039
r_dihedral_angle_2_deg36.661
r_dihedral_angle_4_deg19.573
r_rigid_bond_restr16.554
r_sphericity_bonded16.337
r_dihedral_angle_3_deg12.078
r_long_range_B_refined7.532
r_long_range_B_other7.134
r_scangle_other6.594
r_mcangle_other5.889
r_mcangle_it5.882
r_scbond_it5.754
r_scbond_other5.628
r_dihedral_angle_1_deg5.26
r_mcbond_it4.593
r_mcbond_other4.581
r_angle_other_deg3.578
r_angle_refined_deg1.378
r_chiral_restr0.089
r_bond_refined_d0.012
r_gen_planes_other0.01
r_gen_planes_refined0.006
r_bond_other_d
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 Atoms4162
Nucleic Acid Atoms
Solvent Atoms563
Heterogen Atoms76

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling
PHASERphasing
PHENIXrefinement