4CFY | pdb_00004cfy

SAVINASE CRYSTAL STRUCTURES FOR COMBINED SINGLE CRYSTAL DIFFRACTION AND POWDER DIFFRACTION ANALYSIS


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1SVNPDB ENTRY 1SVN

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
120 MG/ML PROTEIN, 4% PEG 4000, 0.33 M NACL, 1.5 MM CACL2, 18 MM CITRATE BUFFER PH 6.0
Crystal Properties
Matthews coefficientSolvent content
2.0640.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.23α = 90
b = 61.82β = 90
c = 75.25γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152013-08-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04DiamondI04

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
11.1723.8878.20.4239.85.858833

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1SVN1.1723.8855788297778.40.093680.092380.110.118860.13RANDOM11.674
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]
0.37-0.05-0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free62.288
r_dihedral_angle_2_deg38.722
r_dihedral_angle_4_deg19.161
r_sphericity_bonded14.228
r_dihedral_angle_3_deg11.258
r_rigid_bond_restr6.746
r_dihedral_angle_1_deg5.848
r_scbond_it2.25
r_angle_refined_deg1.882
r_mcangle_it1.338
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free62.288
r_dihedral_angle_2_deg38.722
r_dihedral_angle_4_deg19.161
r_sphericity_bonded14.228
r_dihedral_angle_3_deg11.258
r_rigid_bond_restr6.746
r_dihedral_angle_1_deg5.848
r_scbond_it2.25
r_angle_refined_deg1.882
r_mcangle_it1.338
r_angle_other_deg1.199
r_mcbond_it1.089
r_mcbond_other1.071
r_chiral_restr0.127
r_bond_refined_d0.021
r_gen_planes_refined0.01
r_gen_planes_other0.004
r_bond_other_d0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1879
Nucleic Acid Atoms
Solvent Atoms362
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
xia2data scaling
MOLREPphasing