3I1C

Crystal Structure of a Novel Engineered Diels-Alderase: DA_20_00_A74I


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.0941.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.239α = 90
b = 83.112β = 90
c = 85.18γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayIMAGE PLATERIGAKU RAXIS IV2009-01-29
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.5418

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
12.25015218

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.237.121443876298.010.187750.18450.25307RANDOM27.35
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]
1.21-0.51-0.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.73
r_dihedral_angle_4_deg15.259
r_dihedral_angle_3_deg12.94
r_dihedral_angle_1_deg5.315
r_angle_refined_deg0.889
r_scangle_it0.398
r_nbtor_refined0.302
r_scbond_it0.235
r_mcangle_it0.172
r_nbd_refined0.149
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.73
r_dihedral_angle_4_deg15.259
r_dihedral_angle_3_deg12.94
r_dihedral_angle_1_deg5.315
r_angle_refined_deg0.889
r_scangle_it0.398
r_nbtor_refined0.302
r_scbond_it0.235
r_mcangle_it0.172
r_nbd_refined0.149
r_symmetry_vdw_refined0.126
r_mcbond_it0.1
r_symmetry_hbond_refined0.085
r_chiral_restr0.059
r_xyhbond_nbd_refined0.057
r_bond_refined_d0.006
r_gen_planes_refined0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2433
Nucleic Acid Atoms
Solvent Atoms348
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement