2Q0Q

Structure of the Native M. Smegmatis Aryl Esterase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8298100mM TRIS.HCl (pH 8), 2M Ammonium Sulphate, 2% PEG 400, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.9458.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 98.163α = 90
b = 98.163β = 90
c = 229.896γ = 90
Symmetry
Space GroupP 4

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102003-08-30MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.10.9795, 0.9796, 1.000ALS8.2.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.53094.70.0870.08714.9327138
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.5

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 DIFFRACTIONMADTHROUGHOUT1.5303108101632894.690.175720.174660.19612RANDOM12.015
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]
0.310.31-0.63
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.384
r_dihedral_angle_4_deg18.593
r_dihedral_angle_3_deg11.268
r_dihedral_angle_1_deg5.629
r_scangle_it3.062
r_scbond_it2.08
r_angle_refined_deg1.525
r_mcangle_it1.144
r_mcbond_it0.989
r_angle_other_deg0.855
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.384
r_dihedral_angle_4_deg18.593
r_dihedral_angle_3_deg11.268
r_dihedral_angle_1_deg5.629
r_scangle_it3.062
r_scbond_it2.08
r_angle_refined_deg1.525
r_mcangle_it1.144
r_mcbond_it0.989
r_angle_other_deg0.855
r_mcbond_other0.258
r_nbd_refined0.227
r_symmetry_vdw_refined0.214
r_symmetry_vdw_other0.214
r_nbtor_refined0.178
r_nbd_other0.176
r_symmetry_hbond_refined0.123
r_xyhbond_nbd_refined0.12
r_chiral_restr0.095
r_nbtor_other0.083
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms13072
Nucleic Acid Atoms
Solvent Atoms1608
Heterogen Atoms88

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
MOSFLMdata reduction
SCALAdata scaling
SOLVEphasing