2IA0

Transcriptional Regulatory Protein PF0864 From Pyrococcus Furiosus a Member of the ASNC Family (PF0864)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MODIFIED MICROBATCH291MODIFIED MICROBACTH UNDER 0IL USING 1 MICROLITER DROPS CONTAING EQUAL VOLUMES OF PROTEIN 100 MM NAAC/HCL, 16% W/V PEG4000, PH4.5, TEMPERATURE 291K, MODIFIED MICROBATCH
Crystal Properties
Matthews coefficientSolvent content
2.5251.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.074α = 90
b = 70.372β = 90
c = 96.536γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDROSENBAUM2006-06-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID0.97APS22-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
12.3756.8991.680.11496.11536514545-32
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)
12.372.4250.290.4772.183.5

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONAU SADTHROUGHOUT2.3756.89145651454577691.680.20850.205410.26854RANDOM19.003
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]
1.73-0.63-1.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.821
r_dihedral_angle_4_deg23.764
r_dihedral_angle_3_deg18.338
r_dihedral_angle_1_deg11.924
r_scangle_it3.289
r_scbond_it2.044
r_angle_refined_deg1.793
r_mcangle_it1.136
r_mcbond_it1.062
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.821
r_dihedral_angle_4_deg23.764
r_dihedral_angle_3_deg18.338
r_dihedral_angle_1_deg11.924
r_scangle_it3.289
r_scbond_it2.044
r_angle_refined_deg1.793
r_mcangle_it1.136
r_mcbond_it1.062
r_nbtor_refined0.302
r_symmetry_vdw_refined0.286
r_symmetry_hbond_refined0.24
r_nbd_refined0.227
r_chiral_restr0.173
r_xyhbond_nbd_refined0.173
r_bond_refined_d0.014
r_gen_planes_refined0.005
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 Atoms2473
Nucleic Acid Atoms
Solvent Atoms97
Heterogen Atoms2

Software

Software
Software NamePurpose
SOLVEphasing
CCP4model building
REFMACrefinement
SERGUIdata collection
HKL-2000data reduction
HKL-2000data scaling
SCA2STRUCTUREphasing