5T3H

bovine trypsin soaked with selenourea for 5 min


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.529320% (w/v) PEG8000, 200 mM ammonium sulfate, 100 mM citrate buffer pH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.1442.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.878α = 90
b = 56.64β = 90
c = 65.378γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2016-07-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-BM0.978APS22-BM

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
11.55501000.0570.9232.37.329719
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)
11.551.611001.320.621.77.3

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 DIFFRACTIONSADTHROUGHOUT1.5533.5226948133695.250.134310.131870.18341RANDOM18.379
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]
-0.230.110.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.453
r_sphericity_free29.42
r_dihedral_angle_4_deg19.922
r_sphericity_bonded12.172
r_dihedral_angle_3_deg11.33
r_dihedral_angle_1_deg6.435
r_long_range_B_refined3.885
r_scbond_it3.751
r_mcangle_it2.662
r_mcbond_it2.262
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.453
r_sphericity_free29.42
r_dihedral_angle_4_deg19.922
r_sphericity_bonded12.172
r_dihedral_angle_3_deg11.33
r_dihedral_angle_1_deg6.435
r_long_range_B_refined3.885
r_scbond_it3.751
r_mcangle_it2.662
r_mcbond_it2.262
r_rigid_bond_restr1.893
r_angle_refined_deg1.354
r_chiral_restr0.094
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1629
Nucleic Acid Atoms
Solvent Atoms161
Heterogen Atoms66

Software

Software
Software NamePurpose
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling
SHELXDphasing