1OJ5

Crystal structure of the Nco-A1 PAS-B domain bound to the STAT6 transactivation domain LXXLL motif


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1720 % PEG3350, 0.2 M LICL, pH 7.00
Crystal Properties
Matthews coefficientSolvent content
2.550

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.1α = 90
b = 62.1β = 90
c = 73.4γ = 120
Symmetry
Space GroupP 62

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHOSMIC MIRRORS CMF12-38CU62003-03-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODESIEMENS M18X

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
12.2119.2199.70.08929.916.8813828.7
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)
12.212.2598.10.32548.7116

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 DIFFRACTIONOTHERTHROUGHOUT2.2119.21813837599.60.170.1660.214RANDOM32.92
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]
0.870.430.87-1.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.79
r_scangle_it3.121
r_scbond_it1.93
r_mcangle_it1.592
r_angle_refined_deg1.272
r_mcbond_it0.852
r_angle_other_deg0.81
r_symmetry_vdw_other0.314
r_nbd_other0.237
r_nbd_refined0.195
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.79
r_scangle_it3.121
r_scbond_it1.93
r_mcangle_it1.592
r_angle_refined_deg1.272
r_mcbond_it0.852
r_angle_other_deg0.81
r_symmetry_vdw_other0.314
r_nbd_other0.237
r_nbd_refined0.195
r_xyhbond_nbd_refined0.175
r_symmetry_vdw_refined0.165
r_symmetry_hbond_refined0.138
r_nbtor_other0.082
r_chiral_restr0.078
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_gen_planes_other0.005
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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 Atoms918
Nucleic Acid Atoms
Solvent Atoms116
Heterogen Atoms5

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
SHELXDphasing
SHELXEphasing
REFMACrefinement