7NEU

Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (TAFIa)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.25293100mM MES, 300mM Ammonium Chloride, 35% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.7455.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 99.42α = 90
b = 157.35β = 90
c = 64.08γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 X 6M2013-06-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G0.97857APS21-ID-G

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
12.842.0699.40.1290.0114.484.112711
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.82.870.4910.0013.32

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISFREE R-VALUE2.842.021270262299.3590.2050.20120.281730.706
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]
-1.5892.402-0.812
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.072
r_dihedral_angle_4_deg21.467
r_dihedral_angle_3_deg18.696
r_dihedral_angle_1_deg7.981
r_lrange_it1.909
r_lrange_other1.903
r_angle_refined_deg1.769
r_angle_other_deg1.251
r_mcangle_other1.001
r_mcangle_it1.001
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.072
r_dihedral_angle_4_deg21.467
r_dihedral_angle_3_deg18.696
r_dihedral_angle_1_deg7.981
r_lrange_it1.909
r_lrange_other1.903
r_angle_refined_deg1.769
r_angle_other_deg1.251
r_mcangle_other1.001
r_mcangle_it1.001
r_scangle_it0.872
r_scangle_other0.872
r_symmetry_nbd_refined0.568
r_mcbond_it0.558
r_mcbond_other0.558
r_scbond_it0.475
r_scbond_other0.475
r_symmetry_metal_ion_refined0.452
r_symmetry_xyhbond_nbd_refined0.271
r_nbd_refined0.213
r_xyhbond_nbd_refined0.188
r_symmetry_nbd_other0.188
r_nbtor_refined0.177
r_nbd_other0.144
r_metal_ion_refined0.143
r_symmetry_nbtor_other0.081
r_chiral_restr0.073
r_symmetry_xyhbond_nbd_other0.04
r_bond_refined_d0.01
r_gen_planes_refined0.008
r_gen_planes_other0.004
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3187
Nucleic Acid Atoms
Solvent Atoms29
Heterogen Atoms65

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing