2O4W

T4 lysozyme circular permutant


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1SX7 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.92770.9 M K2HPO4, 1.1 M NaH2PO4, pH 6.9, 0.25 M NaCl, 49.0 mM oxidized B-mercaptoethanol, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6353.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.118α = 90
b = 60.118β = 90
c = 96.531γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS II1997-06-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
11.935.499.10.0980.09810.43.3162861628618.3
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)
1.9299.30.3960.3962.83.32354

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 REPLACEMENTTHROUGHOUT1sx71.920162561543582198.920.176460.176460.174540.21288RANDOM17.359
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]
0.020.010.02-0.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.481
r_dihedral_angle_4_deg19.841
r_dihedral_angle_3_deg11.086
r_dihedral_angle_1_deg4.888
r_scangle_it3.6
r_scbond_it2.575
r_mcangle_it1.44
r_angle_refined_deg1.359
r_mcbond_it1.081
r_angle_other_deg0.806
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.481
r_dihedral_angle_4_deg19.841
r_dihedral_angle_3_deg11.086
r_dihedral_angle_1_deg4.888
r_scangle_it3.6
r_scbond_it2.575
r_mcangle_it1.44
r_angle_refined_deg1.359
r_mcbond_it1.081
r_angle_other_deg0.806
r_symmetry_hbond_refined0.337
r_symmetry_vdw_other0.305
r_mcbond_other0.256
r_xyhbond_nbd_other0.251
r_xyhbond_nbd_refined0.245
r_nbd_refined0.226
r_nbd_other0.185
r_nbtor_refined0.182
r_symmetry_vdw_refined0.139
r_nbtor_other0.082
r_chiral_restr0.074
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1277
Nucleic Acid Atoms
Solvent Atoms170
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
ELVESrefinement
MOSFLMdata reduction
CCP4data scaling
MOLREPphasing