4WOH

Structure of of human dual-specificity phosphatase 22 (E24A/K28A/K30A/C88S) complexed with 4-nitrophenolphosphate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.529321 mg/mL protein incubated with 10 mM 4-ntirophenolphosphate well solution: 0.1M Tris pH 8.5, 0.2M magnesium chloride, 20% w/v polyethylene glycol 3350
Crystal Properties
Matthews coefficientSolvent content
2.448.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 89.816α = 90
b = 49.632β = 94.88
c = 39.899γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2013-02-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-BM1.0APS22-BM

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.345095.50.03548.23.737336
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)
11.341.3678.80.3154.22.5

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 1wrm1.3444.7735466186495.290.141510.140280.16499RANDOM14.159
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]
-0.240.560.130.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.402
r_dihedral_angle_4_deg16.787
r_dihedral_angle_3_deg11.131
r_dihedral_angle_1_deg5.744
r_scangle_it4.139
r_scbond_it2.648
r_mcangle_it1.896
r_angle_refined_deg1.308
r_mcbond_it1.143
r_rigid_bond_restr0.953
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.402
r_dihedral_angle_4_deg16.787
r_dihedral_angle_3_deg11.131
r_dihedral_angle_1_deg5.744
r_scangle_it4.139
r_scbond_it2.648
r_mcangle_it1.896
r_angle_refined_deg1.308
r_mcbond_it1.143
r_rigid_bond_restr0.953
r_angle_other_deg0.865
r_mcbond_other0.334
r_chiral_restr0.07
r_bond_refined_d0.009
r_gen_planes_refined0.007
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1226
Nucleic Acid Atoms
Solvent Atoms193
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement