X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3Q65 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52772.04 M Ammonium Sulfate, 0.1M HEPES pH 7.5, 7% polyethylene glycol 400
Crystal Properties
Matthews coefficientSolvent content
2.652.71

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.306α = 90
b = 85.917β = 90
c = 104.37γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152007-07-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-10.9795SSRLBL9-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)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
11.64952.1892.50.0580.0260.99914.55.685620
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.6491.65461.60.4520.2520.9322.33.512715

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT3Q651.6552.1885620455699.420.16930.16790.1953RANDOM23.631
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]
-1.04-2.053.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.578
r_dihedral_angle_3_deg11.854
r_dihedral_angle_4_deg8.494
r_dihedral_angle_1_deg5.706
r_mcangle_it2.56
r_mcbond_it2.034
r_mcbond_other2.031
r_angle_refined_deg1.692
r_angle_other_deg0.991
r_chiral_restr0.104
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.578
r_dihedral_angle_3_deg11.854
r_dihedral_angle_4_deg8.494
r_dihedral_angle_1_deg5.706
r_mcangle_it2.56
r_mcbond_it2.034
r_mcbond_other2.031
r_angle_refined_deg1.692
r_angle_other_deg0.991
r_chiral_restr0.104
r_bond_refined_d0.014
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5050
Nucleic Acid Atoms
Solvent Atoms569
Heterogen Atoms178

Software

Software
Software NamePurpose
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
autoPROCdata scaling
REFMACphasing