1T3D

Crystal structure of Serine Acetyltransferase from E.coli at 2.2A


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.6293MES, MPD, sodium thiocyanate, cysteine, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
360

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 121.98α = 90
b = 121.98β = 90
c = 127.52γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.9787ESRFID29

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
12.22091.50.04512.15.55127151271314.9
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)
12.22.34770.2536351

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.219.96512705127051751000.1750.1750.1510.177random28.188
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]
0.740.370.74-1.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.546
r_scangle_it5.339
r_scbond_it3.349
r_mcangle_it1.7
r_angle_refined_deg1.642
r_angle_other_deg0.904
r_mcbond_it0.888
r_symmetry_vdw_other0.313
r_symmetry_vdw_refined0.297
r_nbd_other0.248
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.546
r_scangle_it5.339
r_scbond_it3.349
r_mcangle_it1.7
r_angle_refined_deg1.642
r_angle_other_deg0.904
r_mcbond_it0.888
r_symmetry_vdw_other0.313
r_symmetry_vdw_refined0.297
r_nbd_other0.248
r_nbd_refined0.21
r_xyhbond_nbd_refined0.198
r_symmetry_hbond_refined0.146
r_chiral_restr0.108
r_nbtor_other0.088
r_bond_refined_d0.019
r_gen_planes_other0.016
r_gen_planes_refined0.011
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 Atoms5907
Nucleic Acid Atoms
Solvent Atoms416
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing