2ZAD

Crystal Structure of Muconate Cycloisomerase from Thermotoga maritima MSB8


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1OIL-BATCH4.529340%(v/v) PEG 400, 0.1M Acetate, pH 4.5 (Wizard Cryo II-38), OIL-BATCH, temperature 293.0K
Crystal Properties
Matthews coefficientSolvent content
2.4950.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 112.77α = 90
b = 112.77β = 90
c = 122.526γ = 90
Symmetry
Space GroupP 4

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDRIGAKU JUPITER 210MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL26B10.9781, 0.900, 0.9793SPring-8BL26B1

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
11.65099.70.1087201326200701-3
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)
11.61.6697.10.284.3

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 DIFFRACTIONMADTHROUGHOUT1.620186624989997.710.176170.174860.20084RANDOM21.454
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]
0.410.41-0.82
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.069
r_dihedral_angle_4_deg19.09
r_dihedral_angle_3_deg13.14
r_dihedral_angle_1_deg6.488
r_scangle_it3.5
r_scbond_it2.243
r_angle_refined_deg1.25
r_mcangle_it1.19
r_mcbond_it0.834
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.069
r_dihedral_angle_4_deg19.09
r_dihedral_angle_3_deg13.14
r_dihedral_angle_1_deg6.488
r_scangle_it3.5
r_scbond_it2.243
r_angle_refined_deg1.25
r_mcangle_it1.19
r_mcbond_it0.834
r_nbtor_refined0.309
r_nbd_refined0.202
r_symmetry_vdw_refined0.194
r_symmetry_hbond_refined0.166
r_xyhbond_nbd_refined0.108
r_chiral_restr0.089
r_bond_refined_d0.009
r_gen_planes_refined0.005
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 Atoms10808
Nucleic Acid Atoms
Solvent Atoms1218
Heterogen Atoms193

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
HKL-2000data reduction
SCALEPACKdata scaling
SOLVEphasing