7APP

Structure of Lipase TL from capillary grown crystal in the presence of agarose


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 6HW1 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1COUNTER-DIFFUSION72935.0 M NaFormate, 0.1 M Tris HCl, agarose 0.2% (w/v)
Crystal Properties
Matthews coefficientSolvent content
3.6266

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 137.851α = 90
b = 137.851β = 90
c = 79.942γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2014-03-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALBA BEAMLINE XALOC0.979ALBAXALOC

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.768.931000.1530.1570.0360.99612.718.494343
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.731000.8590.8860.2180.86516.4

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 REPLACEMENTTHROUGHOUT6HW11.766.4289507479299.980.12840.1270.1544RANDOM23.314
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]
8.148.14-16.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.176
r_dihedral_angle_4_deg15.763
r_dihedral_angle_3_deg15.021
r_dihedral_angle_1_deg7.24
r_angle_refined_deg2.072
r_angle_other_deg1.574
r_chiral_restr0.108
r_bond_refined_d0.017
r_gen_planes_refined0.014
r_gen_planes_other0.003
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.176
r_dihedral_angle_4_deg15.763
r_dihedral_angle_3_deg15.021
r_dihedral_angle_1_deg7.24
r_angle_refined_deg2.072
r_angle_other_deg1.574
r_chiral_restr0.108
r_bond_refined_d0.017
r_gen_planes_refined0.014
r_gen_planes_other0.003
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4142
Nucleic Acid Atoms
Solvent Atoms480
Heterogen Atoms76

Software

Software
Software NamePurpose
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MOSFLMdata reduction
MOLREPphasing