1TQP

Crystal Structure of A. fulgidus Rio2 Serine Protein Kinase Bound to ATP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP3.83293PEG 900, SODIUM PHOSPHATE, SODIUM CITRATE, pH 3.83, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5952.07

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 116.141α = 90
b = 44.512β = 93.95
c = 62.687γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHmirrors2004-01-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.54

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
12.124.798.60.05226.784.11866618666
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)
12.12.15597.80.1749.174.1

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 REPLACEMENTTHROUGHOUTpdb entry 1TQI2.150186661768997798.610.167560.164960.2152RANDOM31.01
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]
-0.21.21-1.421.78
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it8.833
r_dihedral_angle_1_deg7.505
r_scbond_it5.868
r_mcangle_it3.6
r_angle_refined_deg2.451
r_mcbond_it2.086
r_angle_other_deg1.057
r_symmetry_vdw_other0.318
r_symmetry_hbond_refined0.299
r_nbd_other0.263
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it8.833
r_dihedral_angle_1_deg7.505
r_scbond_it5.868
r_mcangle_it3.6
r_angle_refined_deg2.451
r_mcbond_it2.086
r_angle_other_deg1.057
r_symmetry_vdw_other0.318
r_symmetry_hbond_refined0.299
r_nbd_other0.263
r_nbd_refined0.253
r_xyhbond_nbd_refined0.229
r_symmetry_vdw_refined0.208
r_chiral_restr0.158
r_nbtor_other0.099
r_bond_refined_d0.032
r_gen_planes_refined0.02
r_gen_planes_other0.02
r_bond_other_d0.001
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2189
Nucleic Acid Atoms
Solvent Atoms172
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
SHARPphasing