3QGJ

1.3A Structure of alpha-Lytic Protease Bound to Ac-AlaAlaPro-Alanal


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.82771.2M Li2SO4, 20mM Tris-SO4, pH 4.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.3146.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.936α = 90
b = 63.936β = 90
c = 316.897γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42009-02-28SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X26CNSLSX26C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.326.185626

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2H5C1.326.19601785626433289.40.1680.1670.192RANDOM18.36
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
r_dihedral_angle_2_deg30.872
r_dihedral_angle_4_deg21.557
r_dihedral_angle_3_deg12.841
r_dihedral_angle_1_deg7.077
r_scangle_it3.525
r_angle_refined_deg2.96
r_scbond_it2.797
r_mcangle_it1.984
r_mcbond_it1.414
r_angle_other_deg1.402
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.872
r_dihedral_angle_4_deg21.557
r_dihedral_angle_3_deg12.841
r_dihedral_angle_1_deg7.077
r_scangle_it3.525
r_angle_refined_deg2.96
r_scbond_it2.797
r_mcangle_it1.984
r_mcbond_it1.414
r_angle_other_deg1.402
r_mcbond_other0.637
r_chiral_restr0.143
r_bond_refined_d0.027
r_gen_planes_refined0.015
r_bond_other_d0.003
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2832
Nucleic Acid Atoms
Solvent Atoms525
Heterogen Atoms79

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction