2GNJ

PKA three fold mutant model of Rho-kinase with Y-27632


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5278LiCl, MesBisTris, EDTA, DTT, Mega8, Methanol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Crystal Properties
Matthews coefficientSolvent content
2.5551.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.69α = 90
b = 75.48β = 90
c = 79.9γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77CCDBRUKER SMART 20002004-07-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONOTHER1.00003EMBL/DESY, HAMBURGBW6

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
12.219.7641002287822878

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X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTan unpublished structure of the binary complex of PKA C alpha wildtype enzyme with PKI(5-24)2.2819.761955919254102298.440.189510.185760.26185RANDOM27.411
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]
1.030.35-1.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.259
r_scangle_it3.494
r_scbond_it2.141
r_mcangle_it1.534
r_angle_refined_deg1.516
r_angle_other_deg0.861
r_mcbond_it0.817
r_symmetry_vdw_other0.345
r_symmetry_hbond_refined0.267
r_nbd_other0.241
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.259
r_scangle_it3.494
r_scbond_it2.141
r_mcangle_it1.534
r_angle_refined_deg1.516
r_angle_other_deg0.861
r_mcbond_it0.817
r_symmetry_vdw_other0.345
r_symmetry_hbond_refined0.267
r_nbd_other0.241
r_symmetry_vdw_refined0.217
r_nbd_refined0.204
r_xyhbond_nbd_refined0.193
r_chiral_restr0.094
r_nbtor_other0.087
r_bond_refined_d0.017
r_gen_planes_refined0.007
r_gen_planes_other0.005
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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
r_mcbond_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 Atoms253
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
AMoREphasing