1SZM | pdb_00001szm

DUAL BINDING MODE OF BISINDOLYLMALEIMIDE 2 TO PROTEIN KINASE A (PKA)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1STCPDB entry 1STC

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.4278LiCl, MesBisTris, methanol, MEGA-8, PKI(5-24), pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Crystal Properties
Matthews coefficientSolvent content
2.8556.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.065α = 90
b = 89.005β = 90
c = 116.388γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2002-07-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW61.0500MPG/DESY, HAMBURGBW6

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
12.524.799.80.0995.25.23111030100
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)
2.52.6499.999.90.57115

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 (All)R-Factor (Observed)R-Work (Depositor)R-Free (Depositor)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1STC2.5202850628506152499.780.2340.2340.2310.289RANDOM47.536
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]
0.86-2.571.71
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.786
r_scangle_it3.069
r_scbond_it1.884
r_angle_refined_deg1.546
r_mcangle_it1.364
r_angle_other_deg0.885
r_mcbond_it0.73
r_symmetry_vdw_other0.288
r_symmetry_vdw_refined0.272
r_symmetry_hbond_refined0.262
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.786
r_scangle_it3.069
r_scbond_it1.884
r_angle_refined_deg1.546
r_mcangle_it1.364
r_angle_other_deg0.885
r_mcbond_it0.73
r_symmetry_vdw_other0.288
r_symmetry_vdw_refined0.272
r_symmetry_hbond_refined0.262
r_nbd_other0.23
r_nbd_refined0.209
r_xyhbond_nbd_refined0.149
r_chiral_restr0.091
r_nbtor_other0.089
r_bond_refined_d0.016
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5181
Nucleic Acid Atoms
Solvent Atoms79
Heterogen Atoms66

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
CCP4phasing