2V8B

SAD Structure solution of Proteinase K grown in selenate solution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293HANGING DROP AT 20C, 50 TO 200 MM NASEO4
Crystal Properties
Matthews coefficientSolvent content
237

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.053α = 90
b = 68.053β = 90
c = 102.553γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL FOCUSING MIRROR2007-06-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X6ANSLSX6A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
10.952098.70.0530.56.318754022
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
10.940.9585.60.322.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONSADTHROUGHOUTNONE0.9420146726774699.10.0910.090.103RANDOM4.89
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]
-0.03-0.030.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.912
r_dihedral_angle_4_deg14.368
r_dihedral_angle_3_deg10.698
r_dihedral_angle_1_deg6.322
r_scangle_it3.77
r_scbond_it2.812
r_mcangle_it1.811
r_angle_refined_deg1.592
r_mcbond_it1.334
r_angle_other_deg0.987
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.912
r_dihedral_angle_4_deg14.368
r_dihedral_angle_3_deg10.698
r_dihedral_angle_1_deg6.322
r_scangle_it3.77
r_scbond_it2.812
r_mcangle_it1.811
r_angle_refined_deg1.592
r_mcbond_it1.334
r_angle_other_deg0.987
r_mcbond_other0.398
r_symmetry_vdw_other0.304
r_nbd_refined0.247
r_nbd_other0.197
r_nbtor_refined0.18
r_xyhbond_nbd_refined0.154
r_symmetry_hbond_refined0.138
r_symmetry_vdw_refined0.106
r_chiral_restr0.099
r_nbtor_other0.092
r_bond_refined_d0.013
r_gen_planes_refined0.01
r_metal_ion_refined0.003
r_bond_other_d0.002
r_gen_planes_other0.002
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2032
Nucleic Acid Atoms
Solvent Atoms538
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
SHELXphasing