5H9H

holo acyl carrier protein (holo-ACP) from Helicobacter pylori


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION42770.5 M Ammonium Sulfate, 0.1 M tri-Sodium Citrate dihydrate, 1 M Lithium Sulfate monohydrate
Crystal Properties
Matthews coefficientSolvent content
1.8935.03

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.344α = 90
b = 50.344β = 90
c = 73.3γ = 120
Symmetry
Space GroupP 31

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2007-12-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-X1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.55098.52.3367366736
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.5997.80.270.162.32

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1T8K2.543.6673632697.80.2180.2160.252RANDOM35.36
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]
1.40.71.4-2.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg47.693
r_dihedral_angle_3_deg19.38
r_dihedral_angle_1_deg5.979
r_scangle_it2.701
r_scbond_it1.51
r_angle_refined_deg1.484
r_mcangle_it0.964
r_mcbond_it0.545
r_nbtor_refined0.303
r_symmetry_vdw_refined0.271
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg47.693
r_dihedral_angle_3_deg19.38
r_dihedral_angle_1_deg5.979
r_scangle_it2.701
r_scbond_it1.51
r_angle_refined_deg1.484
r_mcangle_it0.964
r_mcbond_it0.545
r_nbtor_refined0.303
r_symmetry_vdw_refined0.271
r_symmetry_hbond_refined0.254
r_nbd_refined0.233
r_xyhbond_nbd_refined0.13
r_chiral_restr0.104
r_bond_refined_d0.013
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_4_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_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 Atoms1782
Nucleic Acid Atoms
Solvent Atoms20
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
CNSphasing