X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOthera different crystal form of same protein

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.529125% PEG3350, 0.2 M amonium sulfate, 0.1 M bis-tris, pH 6.5, vapor diffusion, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
1.935.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 35.728α = 90
b = 39.748β = 103.56
c = 56.238γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS2014-01-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

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
11.834.7397.10.1128.53.614029
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.8490.70.5870.3692.33.3773

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTa different crystal form of same protein1.8301401370097.170.20640.20340.2636RANDOM21.3503
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]
-1.330.74-1.572.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.952
r_dihedral_angle_4_deg15.135
r_dihedral_angle_3_deg11.705
r_dihedral_angle_1_deg6.206
r_mcangle_it2.749
r_mcbond_it1.826
r_mcbond_other1.825
r_angle_refined_deg1.371
r_angle_other_deg0.792
r_chiral_restr0.077
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.952
r_dihedral_angle_4_deg15.135
r_dihedral_angle_3_deg11.705
r_dihedral_angle_1_deg6.206
r_mcangle_it2.749
r_mcbond_it1.826
r_mcbond_other1.825
r_angle_refined_deg1.371
r_angle_other_deg0.792
r_chiral_restr0.077
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1275
Nucleic Acid Atoms106
Solvent Atoms89
Heterogen Atoms7

Software

Software
Software NamePurpose
Aimlessdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction