5AOC

The structure of a novel thermophilic esterase from the Planctomycetes species, Thermogutta terrifontis, Est2-valerate bound


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.6453

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.991α = 90
b = 70.874β = 90
c = 75.932γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PIXELMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-1DiamondI04-1

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
11.7951.81000.099.86.1322571.6
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)
11.791.91001.11.66.2

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 1EVQ1.7951.8130305159699.060.18750.184670.24096RANDOM30.184
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]
0.65-1.510.86
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.804
r_dihedral_angle_4_deg20.033
r_dihedral_angle_3_deg15.646
r_scbond_it6.161
r_dihedral_angle_1_deg5.814
r_mcangle_it5.238
r_mcbond_it4.204
r_mcbond_other4.194
r_angle_refined_deg1.46
r_angle_other_deg0.977
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.804
r_dihedral_angle_4_deg20.033
r_dihedral_angle_3_deg15.646
r_scbond_it6.161
r_dihedral_angle_1_deg5.814
r_mcangle_it5.238
r_mcbond_it4.204
r_mcbond_other4.194
r_angle_refined_deg1.46
r_angle_other_deg0.977
r_chiral_restr0.089
r_bond_refined_d0.01
r_gen_planes_refined0.006
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_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms2151
Nucleic Acid Atoms
Solvent Atoms214
Heterogen Atoms83

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
MOLREPphasing