8BO4

COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2930.1M citrate buffer pH 4.5 and 20-30% PEG4000
Crystal Properties
Matthews coefficientSolvent content
2.2445

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.303α = 90
b = 59.449β = 90
c = 68.148γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2009-11-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.000SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim I (All)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
11.7544.81198.50.0480.99919.023.924732
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.751.790.5140.8933.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTin house model1.7544.8112465399598.9440.1630.1620.189229.796
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]
0.399-0.8520.454
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.496
r_dihedral_angle_4_deg16.828
r_dihedral_angle_3_deg11.938
r_dihedral_angle_1_deg7.246
r_lrange_it5.56
r_lrange_other5.479
r_scangle_other3.328
r_scangle_it3.327
r_scbond_it2.123
r_scbond_other2.122
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.496
r_dihedral_angle_4_deg16.828
r_dihedral_angle_3_deg11.938
r_dihedral_angle_1_deg7.246
r_lrange_it5.56
r_lrange_other5.479
r_scangle_other3.328
r_scangle_it3.327
r_scbond_it2.123
r_scbond_other2.122
r_mcangle_it1.783
r_mcangle_other1.782
r_angle_refined_deg1.581
r_angle_other_deg1.446
r_chiral_restr_other1.222
r_mcbond_it1.198
r_mcbond_other1.18
r_symmetry_nbd_refined0.205
r_nbd_other0.202
r_symmetry_nbd_other0.187
r_symmetry_xyhbond_nbd_refined0.186
r_nbd_refined0.181
r_nbtor_refined0.166
r_xyhbond_nbd_refined0.135
r_symmetry_nbtor_other0.078
r_chiral_restr0.077
r_bond_refined_d0.01
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1835
Nucleic Acid Atoms
Solvent Atoms177
Heterogen Atoms39

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing