X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1SY7PDB ENTRY 1SY7

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION829118% PEG 4000, 50MM TRIS, pH 8.00, VAPOR DIFFUSION, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.7154.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 131.835α = 90
b = 154.507β = 90
c = 162.415γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102002-07-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X6A0.97950NSLSX6A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.334.6893.50.0830.0877.23.715274720.7
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.32.4285.80.360.3331.73

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 1SY72.334.6713682392.80.2370.1930.242RANDOM18.52
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]
-0.471.17-0.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.114
r_dihedral_angle_4_deg11.89
r_dihedral_angle_3_deg11.499
r_dihedral_angle_1_deg4.611
r_angle_refined_deg0.763
r_angle_other_deg0.752
r_nbtor_refined0.165
r_nbd_other0.161
r_nbd_refined0.145
r_scangle_it0.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.114
r_dihedral_angle_4_deg11.89
r_dihedral_angle_3_deg11.499
r_dihedral_angle_1_deg4.611
r_angle_refined_deg0.763
r_angle_other_deg0.752
r_nbtor_refined0.165
r_nbd_other0.161
r_nbd_refined0.145
r_scangle_it0.11
r_symmetry_vdw_refined0.1
r_symmetry_vdw_other0.097
r_metal_ion_refined0.089
r_nbtor_other0.082
r_scbond_it0.079
r_xyhbond_nbd_refined0.075
r_symmetry_hbond_refined0.057
r_chiral_restr0.043
r_mcbond_it0.036
r_mcangle_it0.034
r_bond_other_d0.007
r_bond_refined_d0.005
r_mcbond_other0.004
r_gen_planes_refined0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms21360
Nucleic Acid Atoms
Solvent Atoms1365
Heterogen Atoms284

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling