3HV2

Crystal structure of signal receiver domain OF HD domain-containing protein FROM Pseudomonas fluorescens Pf-5


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.5100MM BIS-TRIS-HCL, PH 5.5, 25% PEG3350, 200MM LITHIUM SULFATE, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
238.59

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.731α = 90
b = 57.758β = 90
c = 85.305γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDADSC QUANTUM 315MIRRORS2009-06-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29ANSLSX29A

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
11.4915098.50.0598.52.946427-514.292
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)
1.491.5497.40.1542.12.9

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 DIFFRACTIONSADTHROUGHOUT1.54043756139999.050.164260.163310.19325RANDOM18.349
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]
0.25-0.360.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.588
r_dihedral_angle_3_deg12.893
r_dihedral_angle_4_deg12.816
r_scangle_it6.531
r_dihedral_angle_1_deg5.157
r_scbond_it4.548
r_mcangle_it3.482
r_mcbond_it2.567
r_angle_refined_deg1.569
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.588
r_dihedral_angle_3_deg12.893
r_dihedral_angle_4_deg12.816
r_scangle_it6.531
r_dihedral_angle_1_deg5.157
r_scbond_it4.548
r_mcangle_it3.482
r_mcbond_it2.567
r_angle_refined_deg1.569
r_nbtor_refined0.305
r_nbd_refined0.191
r_xyhbond_nbd_refined0.184
r_symmetry_hbond_refined0.169
r_symmetry_vdw_refined0.168
r_chiral_restr0.1
r_bond_refined_d0.013
r_gen_planes_refined0.007
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2248
Nucleic Acid Atoms
Solvent Atoms394
Heterogen Atoms15

Software

Software
Software NamePurpose
SHELXDphasing
REFMACrefinement
DENZOdata reduction
HKL-2000data scaling