1Q8W

The Catalytic Subunit of cAMP-dependent Protein Kinase in Complex with Rho-kinase Inhibitor Fasudil (HA-1077)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.4278LiCl, MesBisTris, methanol, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Crystal Properties
Matthews coefficientSolvent content
2.3848.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.33α = 90
b = 73.67β = 90
c = 79.08γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray278AREA DETECTORSIEMENS X1000GRAPHITE MonochromatorMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.5418

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
12.22082.417661
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.22.2559

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.220176511676189082.380.220.220.2160.295RANDOM20.678
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_1_deg7.019
r_scangle_it3.763
r_scbond_it2.355
r_angle_refined_deg1.698
r_mcangle_it1.51
r_angle_other_deg0.92
r_mcbond_it0.839
r_symmetry_hbond_refined0.409
r_nbd_other0.228
r_symmetry_vdw_other0.224
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.019
r_scangle_it3.763
r_scbond_it2.355
r_angle_refined_deg1.698
r_mcangle_it1.51
r_angle_other_deg0.92
r_mcbond_it0.839
r_symmetry_hbond_refined0.409
r_nbd_other0.228
r_symmetry_vdw_other0.224
r_nbd_refined0.213
r_xyhbond_nbd_refined0.179
r_symmetry_vdw_refined0.152
r_chiral_restr0.103
r_nbtor_other0.091
r_bond_refined_d0.019
r_gen_planes_refined0.007
r_gen_planes_other0.003
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2947
Nucleic Acid Atoms
Solvent Atoms86
Heterogen Atoms20

Software

Software
Software NamePurpose
REFMACrefinement
ASTROdata reduction
SAINTdata scaling
AMoREphasing