X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1IYS 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.629815% PEG 4000, 15% 2-propanol, 0.1M sodium citrate, pH 5.6
Crystal Properties
Matthews coefficientSolvent content
2.6653.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.27α = 90
b = 120.92β = 90
c = 53.41γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210r2007-04-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.934ESRFID14-1

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
11.629.2599.90.0762513.686406214.112
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)
11.61.6999.90.3976.913.6

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 REPLACEMENTTHROUGHOUT1IYS1.629.2582015432899.880.142910.14160.16707RANDOM14.585
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.674
r_dihedral_angle_4_deg20.582
r_dihedral_angle_3_deg11.802
r_dihedral_angle_1_deg5.733
r_long_range_B_refined5.604
r_long_range_B_other5.603
r_scangle_other2.141
r_angle_refined_deg1.677
r_scbond_it1.448
r_scbond_other1.448
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.674
r_dihedral_angle_4_deg20.582
r_dihedral_angle_3_deg11.802
r_dihedral_angle_1_deg5.733
r_long_range_B_refined5.604
r_long_range_B_other5.603
r_scangle_other2.141
r_angle_refined_deg1.677
r_scbond_it1.448
r_scbond_other1.448
r_mcangle_other1.376
r_mcangle_it1.372
r_mcbond_it0.888
r_mcbond_other0.874
r_angle_other_deg0.863
r_chiral_restr0.097
r_bond_refined_d0.013
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4009
Nucleic Acid Atoms
Solvent Atoms800
Heterogen Atoms86

Software

Software
Software NamePurpose
REFMACrefinement
MOLREPphasing
MOSFLMdata reduction
SCALAdata scaling