1MR9 | pdb_00001mr9

Crystal structure of Streptogramin A Acetyltransferase with acetyl-CoA bound


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1MR7PDB ENTRY 1MR7

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2902.9M Sodium Formate, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.8856.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 181.516α = 90
b = 184.53β = 90
c = 186.268γ = 90
Symmetry
Space GroupF 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100AREA DETECTORMARRESEARCHMirrors2001-03-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.5418

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
13200.08411.42.623102270
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)
133.070.4462.25

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1MR732026609142589.730.245570.245570.242820.240.295060.29RANDOM62.715
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]
1.87-0.79-1.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg24.784
r_dihedral_angle_1_deg8.342
r_angle_other_deg1.794
r_angle_refined_deg1.629
r_chiral_restr0.314
r_nbd_refined0.261
r_symmetry_vdw_other0.25
r_symmetry_vdw_refined0.241
r_nbd_other0.239
r_xyhbond_nbd_refined0.219
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg24.784
r_dihedral_angle_1_deg8.342
r_angle_other_deg1.794
r_angle_refined_deg1.629
r_chiral_restr0.314
r_nbd_refined0.261
r_symmetry_vdw_other0.25
r_symmetry_vdw_refined0.241
r_nbd_other0.239
r_xyhbond_nbd_refined0.219
r_symmetry_hbond_refined0.139
r_xyhbond_nbd_other0.124
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_gen_planes_other0.002
r_bond_other_d0.001
r_nbtor_other
r_symmetry_hbond_other
r_mcbond_it
r_mcangle_it
r_scbond_it
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9370
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms302

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement