1S80

Structure of Serine Acetyltransferase from Haemophilis influenzae Rd


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.62932M NaCl, 0.16M MgCl2, 3% PEG 400, and 0.1 M NaCitrate pH 5.6 , VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
358.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 129.963α = 90
b = 209.67β = 90
c = 136.569γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-11-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 31-ID0.9793APS31-ID

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
12.7200.10218.65122851228-3
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)
2.72.81000.3316.98

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 DIFFRACTIONSADTHROUGHOUT2.7204610748592260199.750.174010.171550.21913RANDOM31.021
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]
0.62.27-2.87
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.885
r_dihedral_angle_3_deg18.948
r_dihedral_angle_4_deg17.601
r_dihedral_angle_1_deg6.989
r_scangle_it2.466
r_scbond_it1.603
r_angle_refined_deg1.347
r_mcangle_it1.017
r_angle_other_deg0.821
r_mcbond_it0.806
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.885
r_dihedral_angle_3_deg18.948
r_dihedral_angle_4_deg17.601
r_dihedral_angle_1_deg6.989
r_scangle_it2.466
r_scbond_it1.603
r_angle_refined_deg1.347
r_mcangle_it1.017
r_angle_other_deg0.821
r_mcbond_it0.806
r_symmetry_vdw_other0.246
r_symmetry_hbond_refined0.225
r_nbd_refined0.208
r_nbd_other0.188
r_symmetry_vdw_refined0.183
r_xyhbond_nbd_refined0.174
r_xyhbond_nbd_other0.142
r_mcbond_other0.106
r_nbtor_other0.09
r_chiral_restr0.077
r_bond_refined_d0.013
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbtor_refined
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11094
Nucleic Acid Atoms
Solvent Atoms418
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing