1SIG

CRYSTAL STRUCTURE OF A SIGMA70 SUBUNIT FRAGMENT FROM ESCHERICHIA COLI RNA POLYMERASE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.1PROTEIN CRYSTALLIZED FROM 50 MM SODIUM ACETATE, 0.5-0.7 M LI2SO4, 5-7% (W/V) PEG 8000, 5 MM DTT, PH 5.1; TRANSFERRED IN EIGHT STEPS TO 50 MM SODIUM ACETATE, 0.5 M LI2SO4, 15% (W/V) PEG 8000, 17.5% GLYCEROL AND 10MM DTT, PH 5.1
Crystal Properties
Matthews coefficientSolvent content
2.753

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.229α = 90
b = 79.229β = 90
c = 134.06γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray103IMAGE PLATEFUJICOLLIMATOR1995-08-25M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X4A0.9663, 0.9879NSLSX4A

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
12.61594.90.06315.15.841316048.8
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)
12.62.6678.30.272.54.63

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation 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 DIFFRACTIONMULTIWAVELENGTH ANOMALOUS DISPERSIONTHROUGHOUT2.66211376117090.90.2180.2180.315RANDOM49.8
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]
-5.1484-5.148410.2967
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d21.6
x_scangle_it7.95
x_mcangle_it5.33
x_scbond_it5.31
x_mcbond_it3.41
x_angle_deg1.7
x_improper_angle_d1.46
x_bond_d0.014
x_bond_d_na
x_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d21.6
x_scangle_it7.95
x_mcangle_it5.33
x_scbond_it5.31
x_mcbond_it3.41
x_angle_deg1.7
x_improper_angle_d1.46
x_bond_d0.014
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2482
Nucleic Acid Atoms
Solvent Atoms111
Heterogen Atoms

Software

Software
Software NamePurpose
MLPHAREphasing
X-PLORrefinement
DENZOdata reduction
SCALEPACKdata scaling