2B6Y

T4 Lysozyme mutant L99A at ambient pressure


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.1293~ 2.0 M Na/K phosphate, 50 mM beta-mercaptoethanol, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.8256.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.967α = 90
b = 60.967β = 90
c = 96.581γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293CCDADSC QUANTUM 4mirrors2004-11-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCHESS BEAMLINE F10.9174CHESSF1

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
12.452.7897.580.06679337933
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.42.46399.67

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONTHROUGHOUT2.452.787933793339997.580.1630.1630.160270.21198RANDOM27.217
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]
-0.07-0.03-0.070.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.547
r_dihedral_angle_3_deg15.885
r_dihedral_angle_4_deg11.823
r_scangle_it5.796
r_dihedral_angle_1_deg5.521
r_scbond_it3.661
r_mcangle_it1.949
r_angle_refined_deg1.564
r_mcbond_it1.32
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.547
r_dihedral_angle_3_deg15.885
r_dihedral_angle_4_deg11.823
r_scangle_it5.796
r_dihedral_angle_1_deg5.521
r_scbond_it3.661
r_mcangle_it1.949
r_angle_refined_deg1.564
r_mcbond_it1.32
r_nbtor_refined0.304
r_nbd_refined0.2
r_symmetry_vdw_refined0.187
r_xyhbond_nbd_refined0.178
r_symmetry_hbond_refined0.163
r_chiral_restr0.103
r_bond_refined_d0.02
r_gen_planes_refined0.007
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 Atoms1289
Nucleic Acid Atoms
Solvent Atoms118
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
Adxvdata processing
SCALEPACKdata scaling