2JB9

PhoB response regulator receiver domain constitutively-active double mutant D10A and D53E.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
183 MICROLITER OF PROTEIN SOLUTION AT 5.6 MG/ML AND 6 MICROLITER OF RESERVOIR SOLUTION (22.5% PEG 4K, 0.4 M SODIUM ACETATE, 0.1 M TRISHCL, PH 8)
Crystal Properties
Matthews coefficientSolvent content
236.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.924α = 90
b = 60.157β = 90
c = 116.492γ = 90
Symmetry
Space GroupP 21 21 21

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
11.732.9930.0514.32.924245
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)
11.71.7996.60.3542.9

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 1B001.75023577638920.2240.2230.256RANDOM24.62
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]
0.150.4-0.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.198
r_dihedral_angle_4_deg17.395
r_dihedral_angle_3_deg16.465
r_dihedral_angle_1_deg12.863
r_scangle_it3.716
r_scbond_it2.381
r_angle_refined_deg1.94
r_mcangle_it1.457
r_mcbond_it0.931
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.198
r_dihedral_angle_4_deg17.395
r_dihedral_angle_3_deg16.465
r_dihedral_angle_1_deg12.863
r_scangle_it3.716
r_scbond_it2.381
r_angle_refined_deg1.94
r_mcangle_it1.457
r_mcbond_it0.931
r_nbtor_refined0.309
r_nbd_refined0.22
r_symmetry_vdw_refined0.209
r_chiral_restr0.202
r_xyhbond_nbd_refined0.171
r_symmetry_hbond_refined0.104
r_bond_refined_d0.012
r_gen_planes_refined0.006
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_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 Atoms1951
Nucleic Acid Atoms
Solvent Atoms170
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing