3GUJ

T4 lysozyme M102E/L99A mutant with buried charge in apolar cavity--Benzene binding


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP827730% PEG 8000, 0.2M ammounium sulfate, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.0439.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.814α = 90
b = 48.814β = 90
c = 128.369γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315Si(111)2007-10-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.21.000ALS8.2.2

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
11.645.64492.50.06519.16196532
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)
11.61.6696.20.3983.96.2

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3GUI1.645.6418627100892.60.204250.202430.23884RANDOM25.532
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]
-0.18-0.180.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.741
r_dihedral_angle_4_deg18.758
r_dihedral_angle_3_deg12.819
r_dihedral_angle_1_deg4.977
r_scangle_it2.86
r_scbond_it1.854
r_angle_refined_deg1.152
r_mcangle_it1.031
r_mcbond_it0.714
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.741
r_dihedral_angle_4_deg18.758
r_dihedral_angle_3_deg12.819
r_dihedral_angle_1_deg4.977
r_scangle_it2.86
r_scbond_it1.854
r_angle_refined_deg1.152
r_mcangle_it1.031
r_mcbond_it0.714
r_nbtor_refined0.304
r_nbd_refined0.194
r_symmetry_vdw_refined0.163
r_symmetry_hbond_refined0.159
r_xyhbond_nbd_refined0.124
r_chiral_restr0.077
r_bond_refined_d0.011
r_gen_planes_refined0.005
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 Atoms1293
Nucleic Acid Atoms
Solvent Atoms178
Heterogen Atoms34

Software

Software
Software NamePurpose
REFMACrefinement