1OCX

E. coli maltose-O-acetyltransferase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.6HANGING DROP CRYSTALLIZATION CRYSTALS FORM IN A 3 UL (RESERVOIR) + 1 UL (PROTEIN AT 15 MG/ML) DROP WITH RESERVOIR 0.1 M NA CITRATE PH 5.6, 3% ETHANOL, 15 % PEG 4000). ADDITION OF 6 UL OF RESERVOIR AND 1 UL OF 50 MM TRIMETHYL LEAD ACETATE CAUSES CRYSTAL DISSOLUTION AND GROWTH OF CRYSTALS WITH DIFFERENT HABIT FROM WHICH THE STRUCTURE WAS SOLVED.
Crystal Properties
Matthews coefficientSolvent content
2.5151.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.623α = 90
b = 106.238β = 90
c = 175.433γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
12.151599.70.0613.733084
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)
12.152.2399.80.396

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT2.151528344311794.90.1980.1940.235RANDOM15.39
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]
0.920.3-1.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.77
r_dihedral_angle_1_deg4.685
r_scangle_it2.775
r_scbond_it1.75
r_angle_refined_deg1.554
r_mcangle_it0.9
r_angle_other_deg0.764
r_mcbond_it0.492
r_symmetry_vdw_other0.418
r_symmetry_vdw_refined0.355
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.77
r_dihedral_angle_1_deg4.685
r_scangle_it2.775
r_scbond_it1.75
r_angle_refined_deg1.554
r_mcangle_it0.9
r_angle_other_deg0.764
r_mcbond_it0.492
r_symmetry_vdw_other0.418
r_symmetry_vdw_refined0.355
r_nbd_refined0.239
r_nbd_other0.217
r_xyhbond_nbd_refined0.187
r_symmetry_hbond_refined0.168
r_xyhbond_nbd_other0.109
r_chiral_restr0.086
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_gen_planes_other0.003
r_bond_other_d0.001
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_nbtor_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4212
Nucleic Acid Atoms
Solvent Atoms304
Heterogen Atoms20

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling