2HUL

Crystal structure of T4 Lysozyme S44C synthetic dimer


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1C6TPDB ENTRY 1C6T

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.72982.0 M Ammonium Sulfate, 0.1 M Cacodylate pH 6.7, 0.2 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.70
Crystal Properties
Matthews coefficientSolvent content
2.7855.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 92.598α = 90
b = 28.926β = 119.42
c = 88.814γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray200IMAGE PLATERIGAKU2004-05-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.21.00000ALS8.2.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.577.3899.10.05617.619413
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.51.5594.10.3024.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)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 1C6T1.840.322194131841599899.80.1790.1780.192RANDOM14.78
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]
0.6-0.18-0.61-0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.153
r_dihedral_angle_4_deg17.403
r_dihedral_angle_3_deg13.256
r_dihedral_angle_1_deg4.733
r_scangle_it4.147
r_scbond_it2.687
r_mcangle_it1.559
r_angle_refined_deg1.359
r_mcbond_it1.11
r_symmetry_vdw_refined0.344
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.153
r_dihedral_angle_4_deg17.403
r_dihedral_angle_3_deg13.256
r_dihedral_angle_1_deg4.733
r_scangle_it4.147
r_scbond_it2.687
r_mcangle_it1.559
r_angle_refined_deg1.359
r_mcbond_it1.11
r_symmetry_vdw_refined0.344
r_nbtor_refined0.301
r_nbd_refined0.201
r_xyhbond_nbd_refined0.148
r_symmetry_hbond_refined0.111
r_chiral_restr0.088
r_bond_refined_d0.015
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 Atoms1308
Nucleic Acid Atoms
Solvent Atoms140
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing