1WA6

The structure of ACC oxidase


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1W9YPDB ENTRY 1W9Y

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.61.2 M SODIUM DIHYDROGEN PHOSPHATE, 0.6 M DIPOTASSIUM HYDROGEN PHOSPHATE, 0.3 M LITHIUM SULPHATE, 0.1 M CAPS PH 10.5
Crystal Properties
Matthews coefficientSolvent content
2.8756.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.34α = 90
b = 107.06β = 90
c = 108.38γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMIRRORS2003-10-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
12.554094.30.0512.68.412798
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)
12.552.6993.40.41.9

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1W9Y2.55401214465493.40.1890.1860.236RANDOM49.57
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]
-3.33-0.63.93
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.607
r_scangle_it5.316
r_scbond_it3.372
r_angle_refined_deg2.344
r_mcangle_it2.227
r_mcbond_it1.212
r_angle_other_deg1.03
r_symmetry_hbond_refined0.847
r_xyhbond_nbd_refined0.49
r_nbd_refined0.276
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.607
r_scangle_it5.316
r_scbond_it3.372
r_angle_refined_deg2.344
r_mcangle_it2.227
r_mcbond_it1.212
r_angle_other_deg1.03
r_symmetry_hbond_refined0.847
r_xyhbond_nbd_refined0.49
r_nbd_refined0.276
r_symmetry_vdw_other0.273
r_nbd_other0.253
r_symmetry_vdw_refined0.214
r_chiral_restr0.133
r_nbtor_other0.097
r_bond_refined_d0.034
r_gen_planes_refined0.009
r_gen_planes_other0.003
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_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 Atoms2372
Nucleic Acid Atoms
Solvent Atoms72
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
CNSphasing