2D7J

Crystal Structure Analysis of Glutamine Amidotransferase from Pyrococcus horikoshii OT3


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.62780.1M sodium acetate, 2M sodium chloride, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Crystal Properties
Matthews coefficientSolvent content
358.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.941α = 90
b = 64.941β = 90
c = 116.408γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1002003-06-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL41XU0.9740SPring-8BL41XU

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
11.895023560
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.892100

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 DIFFRACTIONSADTHROUGHOUT1.8938.922224111681000.185840.185840.18440.21334RANDOM13.268
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]
0.030.020.03-0.05
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it6.162
r_dihedral_angle_1_deg5.847
r_scbond_it3.889
r_mcangle_it2.363
r_angle_refined_deg2.129
r_angle_other_deg1.703
r_mcbond_it1.44
r_symmetry_vdw_other0.315
r_nbd_other0.251
r_symmetry_vdw_refined0.237
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it6.162
r_dihedral_angle_1_deg5.847
r_scbond_it3.889
r_mcangle_it2.363
r_angle_refined_deg2.129
r_angle_other_deg1.703
r_mcbond_it1.44
r_symmetry_vdw_other0.315
r_nbd_other0.251
r_symmetry_vdw_refined0.237
r_nbd_refined0.23
r_xyhbond_nbd_refined0.149
r_chiral_restr0.133
r_nbtor_other0.099
r_symmetry_hbond_refined0.045
r_bond_refined_d0.028
r_gen_planes_refined0.015
r_gen_planes_other0.014
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_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 Atoms1497
Nucleic Acid Atoms
Solvent Atoms53
Heterogen Atoms

Software

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