2CXI

Crystal Structure Of An N-terminal Fragment Of The Phenylalanyl-tRNA Synthetase Beta-Subunit From Pyrococcus Horikoshii


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1Microbatch, modified5.6293PEG 20000, sodium citrate, pH 5.6, Microbatch, modified, temperature 293.0K
Crystal Properties
Matthews coefficientSolvent content
2.9658.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 142.779α = 90
b = 81.973β = 116.79
c = 139.096γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152005-02-01MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-5A0.97928, 0.97960, 0.98400Photon FactoryBL-5A

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
11.945099.4104810-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.942.0194.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.9441.5299536526799.190.189810.187660.2307RANDOM26.245
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_2_deg35.346
r_dihedral_angle_4_deg17.082
r_dihedral_angle_3_deg15.731
r_dihedral_angle_1_deg6.471
r_scangle_it4.678
r_scbond_it3.091
r_mcangle_it1.735
r_angle_refined_deg1.546
r_mcbond_it1.31
r_symmetry_hbond_refined0.273
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.346
r_dihedral_angle_4_deg17.082
r_dihedral_angle_3_deg15.731
r_dihedral_angle_1_deg6.471
r_scangle_it4.678
r_scbond_it3.091
r_mcangle_it1.735
r_angle_refined_deg1.546
r_mcbond_it1.31
r_symmetry_hbond_refined0.273
r_symmetry_vdw_refined0.226
r_nbd_refined0.208
r_xyhbond_nbd_refined0.184
r_chiral_restr0.12
r_bond_refined_d0.017
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms8526
Nucleic Acid Atoms
Solvent Atoms684
Heterogen Atoms

Software

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