2IUL

Human tACE g13 mutant


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1O8APDB ENTRY 1O8A

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.70.1M SODIUM ACETATE PH4.7 15%, PEG 4000, 10UM ZINC SULPHATE, pH 4.70
Crystal Properties
Matthews coefficientSolvent content
2.2244.06

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.633α = 90
b = 84.723β = 90
c = 134.466γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.1SRSPX14.1

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
125096.20.0626.812.4402252
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)
122.0786.40.216.7

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1O8A2.0171.6140225129795.30.1820.180.22RANDOM19.59
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]
0.1-0.260.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.326
r_dihedral_angle_4_deg20.78
r_dihedral_angle_3_deg14.138
r_dihedral_angle_1_deg5.178
r_scangle_it2.249
r_scbond_it1.465
r_angle_refined_deg1.198
r_mcangle_it0.972
r_mcbond_it0.603
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.326
r_dihedral_angle_4_deg20.78
r_dihedral_angle_3_deg14.138
r_dihedral_angle_1_deg5.178
r_scangle_it2.249
r_scbond_it1.465
r_angle_refined_deg1.198
r_mcangle_it0.972
r_mcbond_it0.603
r_nbtor_refined0.302
r_symmetry_vdw_refined0.201
r_nbd_refined0.189
r_xyhbond_nbd_refined0.125
r_symmetry_hbond_refined0.114
r_chiral_restr0.079
r_bond_refined_d0.009
r_gen_planes_refined0.004
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4755
Nucleic Acid Atoms
Solvent Atoms335
Heterogen Atoms85

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling