4CYS

G6 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa, in complex with Phenylphosphonic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.30.1 M MES PH 6.3, 26.5 % (W/V) PEG 5000 MME, 0.22 M AMMONIUM SULFATE
Crystal Properties
Matthews coefficientSolvent content
2.3347.27

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 186.965α = 90
b = 66.702β = 94.04
c = 89.645γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2012-02-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04DiamondI04

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
11.8866.9498.10.139.83.788274-314
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)
11.881.8896.80.652.13.8

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 1HDH1.8893.2584406386398.110.178670.176870.21475RANDOM17.773
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]
1.12-0.450.66-1.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.025
r_dihedral_angle_4_deg20.291
r_dihedral_angle_3_deg13.687
r_dihedral_angle_1_deg6.532
r_scangle_it3.372
r_mcangle_it2.511
r_scbond_it2.146
r_angle_refined_deg1.777
r_mcbond_it1.601
r_mcbond_other1.598
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.025
r_dihedral_angle_4_deg20.291
r_dihedral_angle_3_deg13.687
r_dihedral_angle_1_deg6.532
r_scangle_it3.372
r_mcangle_it2.511
r_scbond_it2.146
r_angle_refined_deg1.777
r_mcbond_it1.601
r_mcbond_other1.598
r_angle_other_deg1.073
r_chiral_restr0.115
r_bond_refined_d0.018
r_gen_planes_refined0.011
r_bond_other_d0.005
r_gen_planes_other0.004
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms8408
Nucleic Acid Atoms
Solvent Atoms876
Heterogen Atoms65

Software

Software
Software NamePurpose
REFMACrefinement
autoPROCdata reduction
XDSdata reduction
Aimlessdata scaling
AMoREphasing