X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72931.1 M tri-sodium citrate dihydrate., pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.652.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 149.195α = 90
b = 80.29β = 96.12
c = 39.723γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315Toroidal mirror2006-03-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.93ESRFID29

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
12.24096.40.060.0616.32.9228452284537.7
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)
12.22.3284.40.3470.3472.32.52885

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3ELX2.2302283721673116496.280.224040.224040.221810.26426RANDOM35.916
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]
1.09-0.330.02-1.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.894
r_dihedral_angle_4_deg21.47
r_dihedral_angle_3_deg17.147
r_dihedral_angle_1_deg5.706
r_angle_refined_deg1.462
r_scangle_it1.366
r_scbond_it0.921
r_mcangle_it0.65
r_mcbond_it0.357
r_nbtor_refined0.328
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.894
r_dihedral_angle_4_deg21.47
r_dihedral_angle_3_deg17.147
r_dihedral_angle_1_deg5.706
r_angle_refined_deg1.462
r_scangle_it1.366
r_scbond_it0.921
r_mcangle_it0.65
r_mcbond_it0.357
r_nbtor_refined0.328
r_nbd_refined0.201
r_symmetry_vdw_refined0.175
r_xyhbond_nbd_refined0.126
r_symmetry_hbond_refined0.12
r_chiral_restr0.091
r_bond_refined_d0.01
r_gen_planes_refined0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3090
Nucleic Acid Atoms
Solvent Atoms70
Heterogen Atoms377

Software

Software
Software NamePurpose
ADSCdata collection
MOLREPphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling