1ZLI

Crystal structure of the tick carboxypeptidase inhibitor in complex with human carboxypeptidase B


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.52930.1M bis-tris, 0.2M lithium sulfate monohydrate, 25%(w/v) PEG 3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K
Crystal Properties
Matthews coefficientSolvent content
2.753.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.2α = 90
b = 74.2β = 90
c = 163.55γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHmirror2004-02-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
123087317252765022
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.139.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.0919.9623172526406141199.890.1610.159760.1570.21435RANDOM19.376
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]
-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.143
r_scangle_it2.423
r_scbond_it1.481
r_angle_refined_deg1.273
r_mcangle_it0.931
r_angle_other_deg0.813
r_mcbond_it0.475
r_symmetry_vdw_other0.241
r_nbd_other0.239
r_nbd_refined0.212
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.143
r_scangle_it2.423
r_scbond_it1.481
r_angle_refined_deg1.273
r_mcangle_it0.931
r_angle_other_deg0.813
r_mcbond_it0.475
r_symmetry_vdw_other0.241
r_nbd_other0.239
r_nbd_refined0.212
r_xyhbond_nbd_refined0.148
r_symmetry_vdw_refined0.117
r_symmetry_hbond_refined0.111
r_nbtor_other0.084
r_chiral_restr0.08
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2973
Nucleic Acid Atoms
Solvent Atoms505
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
MADNESSdata reduction
XDSdata scaling
MOLREPphasing