1TQI

Crystal Structure of A. Fulgidus Rio2 Serine Protein Kinase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP3.85293PEG 900, sodium phosphate, sodium citrate, pH 3.85, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5952.15

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 116.588α = 90
b = 44.452β = 94.31
c = 62.603γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-11-21MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID0.97942, 0.97931, 0.99998APS22-ID

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
1250990.04923.073.82173120608
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)
122.0598.10.1179.133.7

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 DIFFRACTIONMADTHROUGHOUTAuto-sharp generated model2502173120608112398.930.170290.167950.21173RANDOM23.14
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]
-0.06-0.010.05
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it7.051
r_dihedral_angle_1_deg6.101
r_scbond_it4.278
r_mcangle_it2.717
r_angle_refined_deg2.066
r_mcbond_it1.544
r_angle_other_deg1.064
r_symmetry_vdw_other0.282
r_nbd_other0.254
r_nbd_refined0.233
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it7.051
r_dihedral_angle_1_deg6.101
r_scbond_it4.278
r_mcangle_it2.717
r_angle_refined_deg2.066
r_mcbond_it1.544
r_angle_other_deg1.064
r_symmetry_vdw_other0.282
r_nbd_other0.254
r_nbd_refined0.233
r_symmetry_hbond_refined0.197
r_xyhbond_nbd_refined0.193
r_symmetry_vdw_refined0.181
r_chiral_restr0.144
r_nbtor_other0.092
r_bond_refined_d0.023
r_gen_planes_other0.018
r_gen_planes_refined0.014
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2195
Nucleic Acid Atoms
Solvent Atoms198
Heterogen Atoms8

Software

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