2JBA

PhoB response regulator receiver domain constitutively-active double mutant D53A and Y102C.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
183 MICROLITER OF PROTEIN SOLUTION AT 5.5 MG/ML AND 3 MICROLITER OF RESERVOIR SOLUTION (20% (W/V) PEG 4K, 0.4M SODIUM ACETATE, 0.1M TRISHCL (PH 8), 0.01M DTT
Crystal Properties
Matthews coefficientSolvent content
2.236.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.907α = 90
b = 47.631β = 99.34
c = 59.703γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.4558.794.50.0715.23.241827
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)
11.451.5370.30.292.33.2

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 1B001.45504104977099.90.1890.1890.204RANDOM12.69
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]
0.290.32-0.09-0.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.12
r_scangle_it4.095
r_scbond_it2.431
r_mcangle_it1.424
r_angle_refined_deg1.309
r_mcbond_it0.739
r_nbd_refined0.217
r_xyhbond_nbd_refined0.153
r_symmetry_vdw_refined0.148
r_symmetry_hbond_refined0.142
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.12
r_scangle_it4.095
r_scbond_it2.431
r_mcangle_it1.424
r_angle_refined_deg1.309
r_mcbond_it0.739
r_nbd_refined0.217
r_xyhbond_nbd_refined0.153
r_symmetry_vdw_refined0.148
r_symmetry_hbond_refined0.142
r_chiral_restr0.088
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms1957
Nucleic Acid Atoms
Solvent Atoms303
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing