4S0X

Structure of three phase partition - treated lipase from Thermomyces lanuginosa in complex with lauric acid at 2.1 A resolution


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4EA6 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52980.1M HEPES, O.1M Nacl, 1.6M Ammonium sulphate , pH 7.5 , VAPOR DIFFUSION, HANGING DROP, temperature 298 K
Crystal Properties
Matthews coefficientSolvent content
3.8868.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 139.997α = 90
b = 139.997β = 90
c = 80.492γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77CCDMARRESEARCHmirror2012-05-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM140.97ESRFBM14

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.15098.20.08635.39871548974
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.12.1498.60.4432

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT4EA62.1504897448974264197.990.211130.208540.26043RANDOM45.898
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]
1.720.861.72-5.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.199
r_dihedral_angle_4_deg21.426
r_dihedral_angle_3_deg16.565
r_long_range_B_refined8.501
r_long_range_B_other8.501
r_dihedral_angle_1_deg7.445
r_scangle_other6.345
r_mcangle_it5.839
r_mcangle_other5.838
r_scbond_it4.414
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.199
r_dihedral_angle_4_deg21.426
r_dihedral_angle_3_deg16.565
r_long_range_B_refined8.501
r_long_range_B_other8.501
r_dihedral_angle_1_deg7.445
r_scangle_other6.345
r_mcangle_it5.839
r_mcangle_other5.838
r_scbond_it4.414
r_scbond_other4.413
r_mcbond_other4.204
r_mcbond_it4.203
r_angle_refined_deg1.908
r_angle_other_deg0.925
r_chiral_restr0.113
r_bond_refined_d0.018
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms4140
Nucleic Acid Atoms
Solvent Atoms279
Heterogen Atoms101

Software

Software
Software NamePurpose
HKL-2000data collection
AMoREphasing
REFMACrefinement
SCALEPACKdata scaling