X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1SOSPDB ENTRY 1SOS

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
180.2 M CA ACETATE, 15% PEG 3350, 0.1 M TRIS PH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.652.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.871α = 90
b = 172.38β = 93.45
c = 112.45γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2002-01-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.2SRSPX14.2

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
11.85098.60.052203.4265996
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)
11.81.8696.30.352.73

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 1SOS1.8502525711337398.50.1870.1850.222RANDOM20.08
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]
0.3-0.3-0.2-0.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg18.312
r_dihedral_angle_1_deg4.679
r_scangle_it4.276
r_scbond_it2.558
r_angle_refined_deg1.604
r_mcangle_it1.537
r_mcbond_it0.835
r_symmetry_vdw_refined0.41
r_symmetry_hbond_refined0.282
r_nbd_refined0.221
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg18.312
r_dihedral_angle_1_deg4.679
r_scangle_it4.276
r_scbond_it2.558
r_angle_refined_deg1.604
r_mcangle_it1.537
r_mcbond_it0.835
r_symmetry_vdw_refined0.41
r_symmetry_hbond_refined0.282
r_nbd_refined0.221
r_xyhbond_nbd_refined0.164
r_chiral_restr0.128
r_metal_ion_refined0.086
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_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_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 Atoms19783
Nucleic Acid Atoms
Solvent Atoms1763
Heterogen Atoms39

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing