1U6M | pdb_00001u6m

The crystal structure of acetyltransferase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP52932.4M Ammonium Sulfate, 05M sodium Citrate, cryo Glycerol or Sucrose, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
4.1269.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 115.257α = 90
b = 115.257β = 90
c = 225.257γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2004-06-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 31-ID0.979APS31-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
12.42099.90.11959682
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.499.9

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.4102.659598301599.660.205580.205580.203320.20.246760.25RANDOM34.238
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]
0.480.48-0.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.754
r_dihedral_angle_3_deg19.236
r_dihedral_angle_4_deg18.144
r_sphericity_free8.432
r_dihedral_angle_1_deg7.107
r_scangle_it6.167
r_scbond_it3.969
r_sphericity_bonded3.642
r_mcangle_it3.5
r_rigid_bond_restr2.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.754
r_dihedral_angle_3_deg19.236
r_dihedral_angle_4_deg18.144
r_sphericity_free8.432
r_dihedral_angle_1_deg7.107
r_scangle_it6.167
r_scbond_it3.969
r_sphericity_bonded3.642
r_mcangle_it3.5
r_rigid_bond_restr2.89
r_angle_refined_deg2.143
r_mcbond_it2.109
r_nbtor_refined0.315
r_symmetry_hbond_refined0.267
r_nbd_refined0.254
r_xyhbond_nbd_refined0.251
r_symmetry_vdw_refined0.243
r_chiral_restr0.145
r_bond_refined_d0.022
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5835
Nucleic Acid Atoms
Solvent Atoms609
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
SCALEPACKdata scaling
SOLVEphasing