1Q61

PKA triple mutant model of PKB


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.4277.15MES-Bistris, LiCl, DTT, Mega8, PKI, methanol, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
Crystal Properties
Matthews coefficientSolvent content
2.7955.96

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.87α = 90
b = 79.42β = 90
c = 100.886γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray290AREA DETECTORBRUKER2001-07-19MSINGLE 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
12.17.970.1426309

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.17.9723666264293.430.184030.178590.23234RANDOM27.656
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]
-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.046
r_scangle_it3.809
r_scbond_it2.337
r_mcangle_it1.595
r_angle_refined_deg1.585
r_angle_other_deg0.926
r_mcbond_it0.859
r_symmetry_vdw_other0.259
r_nbd_other0.238
r_nbd_refined0.212
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.046
r_scangle_it3.809
r_scbond_it2.337
r_mcangle_it1.595
r_angle_refined_deg1.585
r_angle_other_deg0.926
r_mcbond_it0.859
r_symmetry_vdw_other0.259
r_nbd_other0.238
r_nbd_refined0.212
r_symmetry_hbond_refined0.196
r_symmetry_vdw_refined0.172
r_xyhbond_nbd_refined0.159
r_chiral_restr0.104
r_nbtor_other0.091
r_bond_refined_d0.017
r_gen_planes_other0.016
r_gen_planes_refined0.01
r_bond_other_d0.006
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2941
Nucleic Acid Atoms
Solvent Atoms154
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
SAINTdata reduction
SAINTdata scaling