X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3HAMPDB ENTRY 3ham

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.327730% mPEG5000, 0.2 M MOPS/KOH pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.652.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 128.62α = 90
b = 128.62β = 90
c = 57.87γ = 120
Symmetry
Space GroupP 31

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152005-07-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.979SSRLBL9-2

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
12.4542.999.10.04320.1417742

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 DIFFRACTIONMIRTHROUGHOUTPDB ENTRY 3ham2.4519.7837057194399.260.220750.217560.28382RANDOM41.756
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]
1.910.961.91-2.87
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.858
r_dihedral_angle_3_deg20.733
r_dihedral_angle_4_deg19.106
r_dihedral_angle_1_deg8.008
r_scangle_it2.009
r_scbond_it1.333
r_angle_refined_deg1.192
r_mcangle_it0.806
r_mcbond_it0.465
r_nbtor_refined0.312
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.858
r_dihedral_angle_3_deg20.733
r_dihedral_angle_4_deg19.106
r_dihedral_angle_1_deg8.008
r_scangle_it2.009
r_scbond_it1.333
r_angle_refined_deg1.192
r_mcangle_it0.806
r_mcbond_it0.465
r_nbtor_refined0.312
r_metal_ion_refined0.253
r_nbd_refined0.233
r_symmetry_vdw_refined0.205
r_symmetry_hbond_refined0.184
r_xyhbond_nbd_refined0.178
r_chiral_restr0.096
r_bond_refined_d0.011
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7284
Nucleic Acid Atoms
Solvent Atoms202
Heterogen Atoms216

Software

Software
Software NamePurpose
Blu-Icedata collection
MOLREPphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling