2ARQ

Human plasminogen activator inhibitor-2.[loop (66-98) deletion mutant] complexed with peptide n-acetyl-teaaagdggvmtgr-oh


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.5293PEG 8K, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2545.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 92.562α = 90
b = 104.126β = 90
c = 41.438γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAC Science DIP-2030MIRRORS1999-10-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR5711.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.8514.896.20.0690.06915.23.9335393353924.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.851.9298.10.4170.4172.13.23330

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT1JRR1.8514.83245532455106195.910.184690.184690.182460.24822RANDOM22.506
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]
-0.33-1.281.62
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.475
r_dihedral_angle_4_deg22.532
r_dihedral_angle_3_deg13.019
r_dihedral_angle_1_deg6.328
r_scangle_it3.999
r_scbond_it2.888
r_mcangle_it1.844
r_angle_refined_deg1.708
r_mcbond_it1.524
r_angle_other_deg0.875
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.475
r_dihedral_angle_4_deg22.532
r_dihedral_angle_3_deg13.019
r_dihedral_angle_1_deg6.328
r_scangle_it3.999
r_scbond_it2.888
r_mcangle_it1.844
r_angle_refined_deg1.708
r_mcbond_it1.524
r_angle_other_deg0.875
r_mcbond_other0.323
r_symmetry_vdw_other0.305
r_nbd_refined0.21
r_nbd_other0.192
r_xyhbond_nbd_refined0.181
r_nbtor_refined0.179
r_symmetry_hbond_refined0.141
r_symmetry_vdw_refined0.137
r_chiral_restr0.106
r_nbtor_other0.088
r_bond_refined_d0.02
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2969
Nucleic Acid Atoms
Solvent Atoms345
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
AMoREphasing