2UUY

Structure of a tick tryptase inhibitor in complex with bovine trypsin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.1 M BIS-TRIS, PH 6.5 0.2 M MGCL2 25% PEG3350 (W/V)
Crystal Properties
Matthews coefficientSolvent content
1.4836

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.949α = 90
b = 67.69β = 90
c = 69.068γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM14ESRFBM14

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
11.153098.40.07156.977853
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)
11.151.25940.382.42.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.1548.3473793390298.40.1320.130.163RANDOM8.63
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]
-0.450.340.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.812
r_dihedral_angle_4_deg18.613
r_dihedral_angle_3_deg11.59
r_dihedral_angle_1_deg6.506
r_scangle_it3.663
r_scbond_it2.726
r_mcangle_it2.106
r_angle_refined_deg1.556
r_mcbond_it1.501
r_angle_other_deg0.912
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.812
r_dihedral_angle_4_deg18.613
r_dihedral_angle_3_deg11.59
r_dihedral_angle_1_deg6.506
r_scangle_it3.663
r_scbond_it2.726
r_mcangle_it2.106
r_angle_refined_deg1.556
r_mcbond_it1.501
r_angle_other_deg0.912
r_mcbond_other0.653
r_metal_ion_refined0.262
r_symmetry_vdw_other0.235
r_nbd_refined0.206
r_xyhbond_nbd_refined0.197
r_nbd_other0.19
r_symmetry_hbond_refined0.186
r_nbtor_refined0.182
r_symmetry_vdw_refined0.18
r_chiral_restr0.094
r_nbtor_other0.091
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms2026
Nucleic Acid Atoms
Solvent Atoms510
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing