3LC5

Selective Benzothiophine Inhibitors of Factor IXa


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.0540.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.12α = 90
b = 65.738β = 90
c = 93.985γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.54179

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
12.6294.075.1805919.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.622.69255.275.11101

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 REPLACEMENTTHROUGHOUT2.6294.07734871194.950.2130.2060.277RANDOM20.926
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]
1.51-0.93-0.58
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.451
r_dihedral_angle_3_deg15.57
r_dihedral_angle_4_deg12.212
r_dihedral_angle_1_deg6.087
r_scangle_it3.828
r_scbond_it2.57
r_mcangle_it2.002
r_mcbond_it1.231
r_angle_refined_deg1.101
r_angle_other_deg0.724
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.451
r_dihedral_angle_3_deg15.57
r_dihedral_angle_4_deg12.212
r_dihedral_angle_1_deg6.087
r_scangle_it3.828
r_scbond_it2.57
r_mcangle_it2.002
r_mcbond_it1.231
r_angle_refined_deg1.101
r_angle_other_deg0.724
r_symmetry_hbond_refined0.242
r_mcbond_other0.24
r_nbd_refined0.189
r_symmetry_vdw_other0.177
r_nbtor_refined0.174
r_nbd_other0.172
r_metal_ion_refined0.171
r_xyhbond_nbd_refined0.116
r_symmetry_vdw_refined0.106
r_nbtor_other0.079
r_chiral_restr0.067
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2251
Nucleic Acid Atoms
Solvent Atoms13
Heterogen Atoms32

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
MOSFLMdata reduction
SCALAdata scaling