4S1W

Structure of a putative Glutamine--Fructose-6-Phosphate Aminotransferase from Staphylococcus aureus subsp. aureus Mu50


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52930.2 M MgCl2, 0.1 M HEPES buffer, 25 % PEG3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1743.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 115.245α = 90
b = 61.617β = 112.79
c = 104.69γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDberyllium lenses2014-12-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G0.97856APS21-ID-G

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.653097.30.05340.457956579565-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.651.6896.40.4373.64.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSADTHROUGHOUT1.65307531775317396597.080.161290.159660.19188RANDOM34.249
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]
0.942.03-0.75-1.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.081
r_dihedral_angle_4_deg16.762
r_dihedral_angle_3_deg13.039
r_long_range_B_refined6.526
r_long_range_B_other6.526
r_dihedral_angle_1_deg5.125
r_scangle_other4.084
r_scbond_it2.78
r_scbond_other2.779
r_mcangle_it2.108
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.081
r_dihedral_angle_4_deg16.762
r_dihedral_angle_3_deg13.039
r_long_range_B_refined6.526
r_long_range_B_other6.526
r_dihedral_angle_1_deg5.125
r_scangle_other4.084
r_scbond_it2.78
r_scbond_other2.779
r_mcangle_it2.108
r_mcangle_other2.108
r_angle_refined_deg1.694
r_mcbond_it1.601
r_mcbond_other1.6
r_angle_other_deg0.89
r_chiral_restr0.101
r_bond_refined_d0.016
r_gen_planes_refined0.009
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5235
Nucleic Acid Atoms
Solvent Atoms542
Heterogen Atoms14

Software

Software
Software NamePurpose
Blu-Icedata collection
HKL-3000phasing
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling