1NNW

hypothetical protein from Pyrococcus furiosus Pfu-1218608


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1modified microbatch5.6291PEG 4000, isopropanol, sodium citrate, pH 5.6, modified microbatch, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.9457.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.14α = 83.7
b = 50.842β = 81.64
c = 64.403γ = 81.77
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2002-10-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.06APS22-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
11.89500.05214964446373-3
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)
1.891.9667.20.1933.6

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 DIFFRACTIONMIRASTHROUGHOUT1.9204888243513234393.90.216920.215920.23498RANDOM33.121
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]
-1.52-1.21.811.47-0.51-0.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.911
r_scangle_it2.213
r_scbond_it1.309
r_angle_refined_deg1.136
r_mcangle_it0.98
r_angle_other_deg0.795
r_mcbond_it0.531
r_nbd_other0.22
r_symmetry_vdw_other0.209
r_nbd_refined0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.911
r_scangle_it2.213
r_scbond_it1.309
r_angle_refined_deg1.136
r_mcangle_it0.98
r_angle_other_deg0.795
r_mcbond_it0.531
r_nbd_other0.22
r_symmetry_vdw_other0.209
r_nbd_refined0.2
r_symmetry_hbond_refined0.134
r_xyhbond_nbd_refined0.131
r_nbtor_other0.11
r_chiral_restr0.073
r_bond_refined_d0.01
r_symmetry_vdw_refined0.009
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3815
Nucleic Acid Atoms
Solvent Atoms106
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
SCALEPACKdata scaling
SOLVEphasing