5O2J

Pseudomonas stutzeri PtxB in complex with phosphite to 1.52 A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP52900.1 M MMT buffer pH 5 25% (w/v) and PEG 1500
Crystal Properties
Matthews coefficientSolvent content
2.3347.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 113.21α = 90
b = 39.03β = 90
c = 63.52γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-02-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.92819DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rpim I (All)CC (Half)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
11.5233.251000.0390.99911.912.444234
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.521.551000.6070.511.210.3

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.5233.2542000219699.960.160640.159210.18847RANDOM22.051
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]
-0.75-0.311.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.141
r_scbond_it19.115
r_scbond_other19.115
r_long_range_B_refined14.332
r_long_range_B_other14.33
r_scangle_other14.28
r_dihedral_angle_4_deg14.012
r_dihedral_angle_3_deg11.031
r_dihedral_angle_1_deg5.679
r_mcangle_it4.005
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.141
r_scbond_it19.115
r_scbond_other19.115
r_long_range_B_refined14.332
r_long_range_B_other14.33
r_scangle_other14.28
r_dihedral_angle_4_deg14.012
r_dihedral_angle_3_deg11.031
r_dihedral_angle_1_deg5.679
r_mcangle_it4.005
r_mcangle_other4.004
r_mcbond_it3.359
r_mcbond_other3.349
r_angle_refined_deg1.477
r_angle_other_deg0.998
r_chiral_restr0.096
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1997
Nucleic Acid Atoms
Solvent Atoms193
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
PHASERphasing