X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1S2QPDB ENTRY 1S2Q

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.5952.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 131.272α = 90
b = 222.452β = 90
c = 86.225γ = 90
Symmetry
Space GroupC 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
11.71598.20.07123.1131493

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1S2Q1.715131493334497.70.1940.1940.212RANDOM14.57
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]
0.23-0.17-0.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.747
r_dihedral_angle_4_deg15.804
r_dihedral_angle_3_deg13.757
r_dihedral_angle_1_deg5.375
r_scangle_it2.424
r_scbond_it1.503
r_angle_refined_deg1.142
r_mcangle_it0.916
r_mcbond_it0.591
r_symmetry_hbond_refined0.385
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.747
r_dihedral_angle_4_deg15.804
r_dihedral_angle_3_deg13.757
r_dihedral_angle_1_deg5.375
r_scangle_it2.424
r_scbond_it1.503
r_angle_refined_deg1.142
r_mcangle_it0.916
r_mcbond_it0.591
r_symmetry_hbond_refined0.385
r_nbtor_refined0.307
r_symmetry_vdw_refined0.295
r_nbd_refined0.196
r_xyhbond_nbd_refined0.098
r_chiral_restr0.071
r_bond_refined_d0.007
r_gen_planes_refined0.004
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7911
Nucleic Acid Atoms
Solvent Atoms627
Heterogen Atoms128

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling