2GNH

PKA five fold mutant model of Rho-kinase with H1152P


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otheran unpublished structure of the binary complex of PKA C alpha wildtype enzyme with PKI(5-24)

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
2.652.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.782α = 90
b = 75.711β = 90
c = 81.297γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77CCDMARRESEARCH2004-07-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW61.05MPG/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
11.7555.6481004554142401
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.751.8588.7

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X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTan unpublished structure of the binary complex of PKA C alpha wildtype enzyme with PKI(5-24)2.0527.122734425643138793.780.198280.19520.25587RANDOM35.469
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]
1.45-0.02-1.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.166
r_scangle_it3.93
r_scbond_it2.452
r_mcangle_it1.731
r_angle_refined_deg1.663
r_mcbond_it0.957
r_angle_other_deg0.901
r_symmetry_vdw_other0.322
r_symmetry_hbond_refined0.296
r_symmetry_vdw_refined0.287
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.166
r_scangle_it3.93
r_scbond_it2.452
r_mcangle_it1.731
r_angle_refined_deg1.663
r_mcbond_it0.957
r_angle_other_deg0.901
r_symmetry_vdw_other0.322
r_symmetry_hbond_refined0.296
r_symmetry_vdw_refined0.287
r_nbd_other0.239
r_nbd_refined0.208
r_xyhbond_nbd_refined0.122
r_chiral_restr0.107
r_nbtor_other0.088
r_bond_refined_d0.018
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 Atoms2978
Nucleic Acid Atoms
Solvent Atoms232
Heterogen Atoms44

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
AMoREphasing