X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1IWGPDB ENTRY 1IWG

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.62905 % polyethylene glycol 400, 16-22 % polyethylene glycol 300, 8-11 % glycerol, 70 mM Nacitrate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 290K, pH 4.60
Crystal Properties
Matthews coefficientSolvent content
3.4964.78

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 127.33α = 103.9
b = 134.87β = 94.64
c = 140.84γ = 90.11
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102005-07-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
1329.899.90.1348.44.2181133-3
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)
133.199.90.7631.93.7

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1IWG329.8172056181137908199.90.2340.2310.274RANDOM51.41
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]
0.01-0.01-0.19-0.080.080.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.535
r_dihedral_angle_3_deg19.001
r_dihedral_angle_4_deg17.818
r_dihedral_angle_1_deg5.092
r_angle_refined_deg1.059
r_scangle_it0.744
r_scbond_it0.432
r_mcangle_it0.354
r_nbtor_refined0.3
r_nbd_refined0.197
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.535
r_dihedral_angle_3_deg19.001
r_dihedral_angle_4_deg17.818
r_dihedral_angle_1_deg5.092
r_angle_refined_deg1.059
r_scangle_it0.744
r_scbond_it0.432
r_mcangle_it0.354
r_nbtor_refined0.3
r_nbd_refined0.197
r_mcbond_it0.197
r_symmetry_vdw_refined0.196
r_xyhbond_nbd_refined0.121
r_symmetry_hbond_refined0.08
r_chiral_restr0.07
r_bond_refined_d0.007
r_gen_planes_refined0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms47046
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms52

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
XSCALEdata scaling