X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2J3L 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.529732 - 40% (v/v) Pentaerythritol propoxylate (5/4 PO/OH), 0.1 - 0.2 M KCl and 50 mM HEPES, pH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.8957.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 130.139α = 90
b = 77.535β = 99.36
c = 74.226γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2017-03-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U10.98SSRFBL17U1

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
11.845098.50.05134.63.162796
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)
11.841.9199.90.4882.5

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 REPLACEMENTTHROUGHOUT2J3L1.845059229305398.450.198520.197280.22249RANDOM43.912
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]
-1.050.721.62-0.77
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.598
r_dihedral_angle_4_deg13.429
r_dihedral_angle_3_deg12.077
r_dihedral_angle_1_deg5.886
r_long_range_B_refined4.407
r_long_range_B_other4.407
r_mcangle_it1.39
r_mcangle_other1.39
r_scangle_other1.297
r_angle_refined_deg1.175
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.598
r_dihedral_angle_4_deg13.429
r_dihedral_angle_3_deg12.077
r_dihedral_angle_1_deg5.886
r_long_range_B_refined4.407
r_long_range_B_other4.407
r_mcangle_it1.39
r_mcangle_other1.39
r_scangle_other1.297
r_angle_refined_deg1.175
r_angle_other_deg0.854
r_mcbond_it0.795
r_mcbond_other0.795
r_scbond_it0.74
r_scbond_other0.74
r_chiral_restr0.064
r_bond_refined_d0.006
r_gen_planes_refined0.004
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 Atoms4384
Nucleic Acid Atoms
Solvent Atoms273
Heterogen Atoms67

Software

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