X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1YQWPDB ENTRY 1YQW

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.3293PEG 6000, MES buffer, glycerol, Tris-HCL, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 6.30
Crystal Properties
Matthews coefficientSolvent content
2.244

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 127.5α = 90
b = 99.7β = 91.8
c = 183.2γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42001-04-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.12087.50.0779.73.323385526.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.12.1761.90.2094.42.7

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 1YQW2.1202336382336381180387.60.1730.1710.22RANDOM9.98
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]
31.21-1.01-1.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.32
r_scangle_it2.846
r_scbond_it2.076
r_mcangle_it1.666
r_angle_refined_deg1.339
r_mcbond_it1.15
r_symmetry_vdw_refined0.323
r_symmetry_hbond_refined0.246
r_nbd_refined0.235
r_xyhbond_nbd_refined0.163
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.32
r_scangle_it2.846
r_scbond_it2.076
r_mcangle_it1.666
r_angle_refined_deg1.339
r_mcbond_it1.15
r_symmetry_vdw_refined0.323
r_symmetry_hbond_refined0.246
r_nbd_refined0.235
r_xyhbond_nbd_refined0.163
r_chiral_restr0.076
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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 Atoms36776
Nucleic Acid Atoms
Solvent Atoms1886
Heterogen Atoms192

Software

Software
Software NamePurpose
REFMACrefinement
ProDCdata collection
XDSdata scaling
AMoREphasing