X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1GGEPDB ENTRY 1GGE

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP929317% PEG3350, 1.6 M lithium chloride, 0.1 M Tris, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1241.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 93.5α = 90
b = 132.96β = 109.69
c = 122.03γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDmirrors2009-07-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCLSI BEAMLINE 08ID-10.97934CLSI08ID-1

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
11.7435.18297.20.1069.73.728668227823922
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)
11.741.8389.80.4580.4581.63.337423

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1GGE1.7435.1822782392782391407597.040.14770.14770.14570.1849RANDOM14.151
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]
-0.050.41-0.090.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.138
r_dihedral_angle_4_deg14.99
r_dihedral_angle_3_deg14.335
r_dihedral_angle_1_deg6.43
r_scangle_it4.395
r_scbond_it2.879
r_angle_refined_deg2.029
r_mcangle_it1.842
r_mcbond_it1.15
r_chiral_restr0.186
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.138
r_dihedral_angle_4_deg14.99
r_dihedral_angle_3_deg14.335
r_dihedral_angle_1_deg6.43
r_scangle_it4.395
r_scbond_it2.879
r_angle_refined_deg2.029
r_mcangle_it1.842
r_mcbond_it1.15
r_chiral_restr0.186
r_bond_refined_d0.027
r_gen_planes_refined0.013
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms22956
Nucleic Acid Atoms
Solvent Atoms2856
Heterogen Atoms172

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MxDCdata collection
MOSFLMdata reduction
REFMACphasing