3URD

T181A mutant of alpha-Lytic Protease


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP82931.3 M lithium sulfate and 20 mM Tris sulfate, pH 8.0 , VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.550.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.77α = 90
b = 65.77β = 90
c = 79.613γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152007-01-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.20.8ALS8.2.2

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
11.08501000.07726.810857308572111
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)
11.081.199.90.4042.9

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.08508141881385428499.960.127270.127270.126510.14183RANDOM6.882
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]
0.090.050.09-0.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.508
r_dihedral_angle_4_deg20.863
r_dihedral_angle_3_deg12.127
r_dihedral_angle_1_deg6.556
r_sphericity_free3.607
r_scangle_it2.61
r_sphericity_bonded2.549
r_scbond_it2.066
r_mcangle_it1.526
r_angle_other_deg1.411
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.508
r_dihedral_angle_4_deg20.863
r_dihedral_angle_3_deg12.127
r_dihedral_angle_1_deg6.556
r_sphericity_free3.607
r_scangle_it2.61
r_sphericity_bonded2.549
r_scbond_it2.066
r_mcangle_it1.526
r_angle_other_deg1.411
r_angle_refined_deg1.39
r_mcbond_it1.122
r_rigid_bond_restr0.891
r_mcbond_other0.433
r_symmetry_vdw_other0.337
r_nbd_refined0.312
r_symmetry_vdw_refined0.259
r_xyhbond_nbd_refined0.237
r_nbd_other0.209
r_symmetry_hbond_refined0.193
r_nbtor_refined0.167
r_nbtor_other0.085
r_chiral_restr0.078
r_bond_refined_d0.009
r_gen_planes_refined0.006
r_bond_other_d0.005
r_gen_planes_other0.003
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1389
Nucleic Acid Atoms
Solvent Atoms379
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
CNSrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
CNSphasing