5AYS

Crystal structure of SAUGI/HSV UDG complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.2 M ammonium acetate, 0.1 M sodium citrate tribasic dihydrate pH 5.6, 30% PEG 4000
Crystal Properties
Matthews coefficientSolvent content
2.3647.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.298α = 65.1
b = 63.01β = 89.58
c = 65.512γ = 88.38
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2015-03-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSRRC BEAMLINE BL13B11.0000NSRRCBL13B1

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
12.092095.612.22.141236
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.2895.64.32.1

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 REPLACEMENTTHROUGHOUT1LAU, 3WDG2.092041236219194.380.196290.194860.22253RANDOM26.903
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]
-1.070.10.223.66-1.3-1.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.726
r_dihedral_angle_4_deg21.21
r_dihedral_angle_3_deg16.098
r_scangle_it7.766
r_dihedral_angle_1_deg7.619
r_scbond_it5.737
r_mcangle_it4.314
r_mcbond_it2.976
r_angle_refined_deg1.472
r_chiral_restr0.118
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.726
r_dihedral_angle_4_deg21.21
r_dihedral_angle_3_deg16.098
r_scangle_it7.766
r_dihedral_angle_1_deg7.619
r_scbond_it5.737
r_mcangle_it4.314
r_mcbond_it2.976
r_angle_refined_deg1.472
r_chiral_restr0.118
r_gen_planes_refined0.019
r_bond_refined_d0.01
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 Atoms5520
Nucleic Acid Atoms
Solvent Atoms712
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
Blu-Icedata reduction
HKL-2000data scaling
MOLREPphasing