8TLI

THERMOLYSIN (100% ISOPROPANOL SOAKED CRYSTALS)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.3748.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 93.04α = 90
b = 93.04β = 90
c = 130.42γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMAR scanner 300 mm plate1997-05-01MSINGLE 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
12.230970.1085.45.816875
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)
2.22.35950.3632.15.9

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 DIFFRACTIONOTHERTHROUGHOUT2.23016875970.1710.22331.67
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_tor21.7
p_staggered_tor15.8
p_scangle_it8.012
p_scbond_it6.72
p_planar_tor4.7
p_mcangle_it4.123
p_mcbond_it3.482
p_multtor_nbd0.338
p_singtor_nbd0.187
p_xyhbond_nbd0.15
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor21.7
p_staggered_tor15.8
p_scangle_it8.012
p_scbond_it6.72
p_planar_tor4.7
p_mcangle_it4.123
p_mcbond_it3.482
p_multtor_nbd0.338
p_singtor_nbd0.187
p_xyhbond_nbd0.15
p_chiral_restr0.143
p_planar_d0.047
p_angle_d0.041
p_bond_d0.016
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 Atoms2461
Nucleic Acid Atoms
Solvent Atoms143
Heterogen Atoms9

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling