2GNL

PKA threefold mutant model of Rho-kinase with inhibitor H-1152P


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5278Methanol, LiCl, MesBisTris, DTT, EDTA, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Crystal Properties
Matthews coefficientSolvent content
2.5551.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.02α = 90
b = 74.746β = 90
c = 80.184γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77IMAGE PLATEMAR scanner 180 mm plate2003-12-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODESIEMENS1.05

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
12.59824.851001402214022

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X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTan unpublished structure of the binary complex of PKA C alpha wildtype enzyme with PKI(5-24)2.624.85127741250667194.380.202980.197780.3026RANDOM37.837
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]
0.640.41-1.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.939
r_scangle_it2.752
r_scbond_it1.62
r_angle_refined_deg1.587
r_mcangle_it1.171
r_angle_other_deg0.856
r_mcbond_it0.641
r_nbd_other0.227
r_symmetry_vdw_other0.222
r_nbd_refined0.208
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.939
r_scangle_it2.752
r_scbond_it1.62
r_angle_refined_deg1.587
r_mcangle_it1.171
r_angle_other_deg0.856
r_mcbond_it0.641
r_nbd_other0.227
r_symmetry_vdw_other0.222
r_nbd_refined0.208
r_xyhbond_nbd_refined0.181
r_symmetry_vdw_refined0.164
r_symmetry_hbond_refined0.123
r_nbtor_other0.087
r_chiral_restr0.086
r_bond_refined_d0.017
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms2937
Nucleic Acid Atoms
Solvent Atoms97
Heterogen Atoms22

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
AMoREphasing