2ZGH

Crystal Structure of active granzyme M bound to its product


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52890.1M Bicine, 0.2M Li2SO4, 20% PEG3350, pH8.50, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Crystal Properties
Matthews coefficientSolvent content
3.3863.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.598α = 90
b = 74.598β = 90
c = 112.87γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATERIGAKU RAXIS IV2007-10-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

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
12.175098.90.04920.53.31959044.5
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)
12.172.250.4482.91896

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2ZGC2.1728.03-118568100498.920.213930.211990.25038RANDOM44.499
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]
-0.36-0.18-0.360.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.354
r_dihedral_angle_4_deg19.772
r_dihedral_angle_3_deg16.407
r_dihedral_angle_1_deg6.631
r_scangle_it3.814
r_scbond_it2.456
r_angle_refined_deg1.641
r_mcangle_it1.572
r_mcbond_it0.982
r_symmetry_hbond_refined0.332
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.354
r_dihedral_angle_4_deg19.772
r_dihedral_angle_3_deg16.407
r_dihedral_angle_1_deg6.631
r_scangle_it3.814
r_scbond_it2.456
r_angle_refined_deg1.641
r_mcangle_it1.572
r_mcbond_it0.982
r_symmetry_hbond_refined0.332
r_nbtor_refined0.306
r_symmetry_vdw_refined0.255
r_nbd_refined0.217
r_xyhbond_nbd_refined0.173
r_chiral_restr0.11
r_bond_refined_d0.017
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1790
Nucleic Acid Atoms
Solvent Atoms177
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
SCALEPACKdata scaling
PHASERphasing