2FBQ

The crystal structure of transcriptional regulator PA3006


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5297PEG MME 5K 25%, CaCl2 0.2M, Bis-Tris 0.1M, 2mM L-Cys, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Crystal Properties
Matthews coefficientSolvent content
2.4950.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.922α = 90
b = 70.141β = 111.23
c = 47.85γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDCUSTOM-MADE2005-10-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.9793983APS19-ID

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
11.827.5798.70.03636.73.6235102351011
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.8687.60.2085.43.12065

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.827.572222922229122098.80.185490.185490.182870.23013RANDOM30.065
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]
-0.250.96-0.050.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.156
r_dihedral_angle_4_deg24.709
r_dihedral_angle_3_deg14.712
r_dihedral_angle_1_deg5.32
r_scangle_it4.725
r_scbond_it3.107
r_mcangle_it2.04
r_angle_refined_deg1.658
r_mcbond_it1.31
r_nbtor_refined0.313
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.156
r_dihedral_angle_4_deg24.709
r_dihedral_angle_3_deg14.712
r_dihedral_angle_1_deg5.32
r_scangle_it4.725
r_scbond_it3.107
r_mcangle_it2.04
r_angle_refined_deg1.658
r_mcbond_it1.31
r_nbtor_refined0.313
r_nbd_refined0.222
r_symmetry_vdw_refined0.203
r_xyhbond_nbd_refined0.164
r_symmetry_hbond_refined0.143
r_chiral_restr0.127
r_bond_refined_d0.021
r_gen_planes_refined0.009
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 Atoms1663
Nucleic Acid Atoms
Solvent Atoms242
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
SnBphasing