2HCM

Crystal structure of mouse putative dual specificity phosphatase complexed with zinc tungstate, New York Structural Genomics Consortium


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6290100 MM MES, 0.2 M ZINC ACETATE, 10% PEG 8000, 10% GLYCEROL, pH 6.00, VAPOR DIFFUSION, SITTING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.0339.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.207α = 90
b = 53.207β = 90
c = 174.485γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVMIRRORS2006-05-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12201000.0480.04410.2610668
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.071000.1510.1353.15.8

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 DIFFRACTIONSADTHROUGHOUT2201028431499.90.151430.150120.19642RANDOM31.14
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]
0.670.330.67-1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.14
r_dihedral_angle_4_deg14.601
r_dihedral_angle_3_deg14.079
r_scangle_it9.534
r_scbond_it6.341
r_dihedral_angle_1_deg5.136
r_mcangle_it4.321
r_mcbond_it2.781
r_angle_refined_deg1.319
r_metal_ion_refined0.424
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.14
r_dihedral_angle_4_deg14.601
r_dihedral_angle_3_deg14.079
r_scangle_it9.534
r_scbond_it6.341
r_dihedral_angle_1_deg5.136
r_mcangle_it4.321
r_mcbond_it2.781
r_angle_refined_deg1.319
r_metal_ion_refined0.424
r_nbtor_refined0.305
r_xyhbond_nbd_refined0.206
r_symmetry_metal_ion_refined0.203
r_symmetry_vdw_refined0.198
r_nbd_refined0.19
r_symmetry_hbond_refined0.189
r_chiral_restr0.097
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1193
Nucleic Acid Atoms
Solvent Atoms169
Heterogen Atoms14

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
SHELXmodel building
REFMACrefinement
SHELXphasing