4TLI

THERMOLYSIN (25% ISOPROPANOL SOAKED CRYSTALS)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.54.6MM THERMOLYSIN, 45% DMSO, 50MM TRIS-HCL, 2.5M CSCL, PH 7.5, pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.4349.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.14α = 90
b = 94.14β = 90
c = 130.8γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMAR scanner 300 mm plate1997-06-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

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
11.9530970.0935.96.524598
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)
1.952.08950.37226.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONISOMORPHOUS REPLACEMENTTHROUGHOUT1.953023346970.1640.20628.11
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor22.2
p_staggered_tor16.2
p_scangle_it6.74
p_scbond_it5.171
p_planar_tor4.4
p_mcangle_it2.837
p_mcbond_it2.459
p_multtor_nbd0.353
p_singtor_nbd0.178
p_chiral_restr0.139
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor22.2
p_staggered_tor16.2
p_scangle_it6.74
p_scbond_it5.171
p_planar_tor4.4
p_mcangle_it2.837
p_mcbond_it2.459
p_multtor_nbd0.353
p_singtor_nbd0.178
p_chiral_restr0.139
p_xyhbond_nbd0.129
p_planar_d0.039
p_angle_d0.032
p_bond_d0.014
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2451
Nucleic Acid Atoms
Solvent Atoms148
Heterogen Atoms9

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling