X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4F5S4F5S, 1AO6
experimental modelPDB 1AO64F5S, 1AO6

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529320% PEG 3350, 0.2 M ammonium acetate, 0.1 M Tris pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3347.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.202α = 90
b = 79.644β = 90
c = 104.223γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDmirrors2010-06-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.20.9400BESSY14.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
12.275093.10.10915.36.427095-345.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.272.35630.4991.7241790

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 REPLACEMENTTHROUGHOUT4F5S, 1AO62.27502709525667137993.010.197050.196210.192970.25768RANDOM59.054
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]
0.711.35-2.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.435
r_dihedral_angle_3_deg18.193
r_dihedral_angle_4_deg15.819
r_dihedral_angle_1_deg7.047
r_scangle_it3.933
r_scbond_it2.65
r_angle_refined_deg1.929
r_mcangle_it1.489
r_mcbond_it0.858
r_chiral_restr0.136
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.435
r_dihedral_angle_3_deg18.193
r_dihedral_angle_4_deg15.819
r_dihedral_angle_1_deg7.047
r_scangle_it3.933
r_scbond_it2.65
r_angle_refined_deg1.929
r_mcangle_it1.489
r_mcbond_it0.858
r_chiral_restr0.136
r_bond_refined_d0.02
r_gen_planes_refined0.01
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4631
Nucleic Acid Atoms
Solvent Atoms193
Heterogen Atoms41

Software

Software
Software NamePurpose
HKL-2000data collection
PHASERphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling