5CH5

E3 alpha-esterase-7 carboxylesterase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.529820% PEG 2K MME, 100 mM sodium acetate pH 4.5
Crystal Properties
Matthews coefficientSolvent content
2.2645.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.816α = 90
b = 101.254β = 90
c = 225.818γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2010-05-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.8266ESRFID14-4

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
11.5346.21000.14611.612.785388
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)
11.531.561001.791.412

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 REPLACEMENTTHROUGHOUT4FNG1.5346.285388449999.980.200010.198040.23773RANDOM18.536
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]
-0.180.97-0.79
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.297
r_dihedral_angle_4_deg17.426
r_dihedral_angle_3_deg15.369
r_dihedral_angle_1_deg6.459
r_long_range_B_refined4.936
r_long_range_B_other4.891
r_scangle_other3.723
r_scbond_it2.459
r_scbond_other2.459
r_mcangle_other2.041
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.297
r_dihedral_angle_4_deg17.426
r_dihedral_angle_3_deg15.369
r_dihedral_angle_1_deg6.459
r_long_range_B_refined4.936
r_long_range_B_other4.891
r_scangle_other3.723
r_scbond_it2.459
r_scbond_other2.459
r_mcangle_other2.041
r_mcangle_it2.04
r_angle_refined_deg1.932
r_mcbond_it1.486
r_mcbond_other1.484
r_angle_other_deg1.155
r_chiral_restr0.132
r_bond_refined_d0.019
r_gen_planes_refined0.011
r_bond_other_d0.008
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4557
Nucleic Acid Atoms
Solvent Atoms390
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing