2FDO

Crystal Structure of the Conserved Protein of Unknown Function AF2331 from Archaeoglobus fulgidus DSM 4304 Reveals a New Type of Alpha/Beta Fold


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.529345% MPD, 0.2 M ammonium sulfate and 0.1 M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1943.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.205α = 90
b = 48.873β = 90
c = 86.693γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315MIRROR2005-03-01MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.97902, 0.97919APS19-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.419.9697.970.110.1133.9046.778227822-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.42.45989.550.420.423.95.3463

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 DIFFRACTIONMADTHROUGHOUT2.419.967773777336797.970.201270.201270.198830.25253RANDOM54.484
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]
-0.870.160.72
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.002
r_dihedral_angle_3_deg18.184
r_dihedral_angle_4_deg13.36
r_dihedral_angle_1_deg7.47
r_scangle_it4.26
r_scbond_it3.1
r_angle_refined_deg1.738
r_mcangle_it1.627
r_mcbond_it1.407
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.002
r_dihedral_angle_3_deg18.184
r_dihedral_angle_4_deg13.36
r_dihedral_angle_1_deg7.47
r_scangle_it4.26
r_scbond_it3.1
r_angle_refined_deg1.738
r_mcangle_it1.627
r_mcbond_it1.407
r_nbtor_refined0.307
r_nbd_refined0.209
r_symmetry_vdw_refined0.187
r_xyhbond_nbd_refined0.136
r_chiral_restr0.113
r_symmetry_hbond_refined0.086
r_bond_refined_d0.021
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 Atoms1429
Nucleic Acid Atoms
Solvent Atoms27
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
SBC-Collectdata collection
HKL-2000data reduction
HKL-2000data scaling
HKL-3000phasing
SHELXDphasing
SHELXEmodel building
MLPHAREphasing
DMphasing
SOLVEphasing
RESOLVEphasing
Cootmodel building
CCP4phasing
Omodel building