4CXK

G9 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.30.1M MES PH=6.3, 28% W/V PEG5000MME, 0.25M (NH4)2SO4
Crystal Properties
Matthews coefficientSolvent content
2.3748.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 188.298α = 90
b = 67.061β = 94.04
c = 90.05γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2013-07-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-1DiamondI04-1

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
11.8667.3298.20.167.83.892130-3
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)
11.861.8795.40.6823.8

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 1HDH1.8693.9287509461798.160.209970.207670.25426RANDOM14.538
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]
0.45-0.050.34-0.78
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.399
r_dihedral_angle_4_deg17.657
r_dihedral_angle_3_deg13.385
r_dihedral_angle_1_deg6.405
r_mcangle_it1.989
r_angle_refined_deg1.828
r_scbond_it1.644
r_mcbond_it1.26
r_mcbond_other1.26
r_angle_other_deg1.157
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.399
r_dihedral_angle_4_deg17.657
r_dihedral_angle_3_deg13.385
r_dihedral_angle_1_deg6.405
r_mcangle_it1.989
r_angle_refined_deg1.828
r_scbond_it1.644
r_mcbond_it1.26
r_mcbond_other1.26
r_angle_other_deg1.157
r_chiral_restr0.114
r_bond_refined_d0.019
r_gen_planes_refined0.01
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_it
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 Atoms8280
Nucleic Acid Atoms
Solvent Atoms973
Heterogen Atoms26

Software

Software
Software NamePurpose
REFMACrefinement
autoPROCdata reduction
Aimlessdata scaling
PHASERphasing