1SHS

SMALL HEAT SHOCK PROTEIN FROM METHANOCOCCUS JANNASCHII


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.7pH 5.7
Crystal Properties
Matthew coefficientSolvent content
2.244

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 171.44α = 90
b = 171.44β = 90
c = 101.98γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBRANDEISALUMINUM ELECTROLESS NICKEL-PLATED RHODIUM-COATED CYLINDRICAL 1:1 FOCUSING MIRROR1997-11-04M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X12CNSLSX12C

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
12.910099.70.0370.03722.63.92475797.8
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)
12.9399.80.4310.4315.93.6

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSIR + NCS AVERAGING2.915222008220289.60.2160.2160.251RANDOM59.2
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]
22.55111.19922.55123.02
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d32.03
x_scangle_it5.995
x_mcangle_it3.944
x_scbond_it3.71
x_mcbond_it2.36
x_angle_deg1.505
x_improper_angle_d0.713
x_bond_d0.012
x_angle_deg_prot
x_bond_d_na
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d32.03
x_scangle_it5.995
x_mcangle_it3.944
x_scbond_it3.71
x_mcbond_it2.36
x_angle_deg1.505
x_improper_angle_d0.713
x_bond_d0.012
x_angle_deg_prot
x_bond_d_na
x_angle_d
x_dihedral_angle_d_prot
x_angle_d_na
x_improper_angle_d_na
x_improper_angle_d_prot
x_angle_d_prot
x_bond_d_prot
x_angle_deg_na
x_dihedral_angle_d_na
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7144
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
X-PLORmodel building
X-PLORrefinement
DENZOdata reduction
SCALEPACKdata scaling
X-PLORphasing