X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2JE8PDB ENTRY 2JE8

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
116% PEG 3350, 0.2M NABR, 0.1M MES BUFFER PH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.2945.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.051α = 90
b = 114.663β = 113.19
c = 99.09γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDADSC CCD2007-03-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
12.138.699.90.1211.33.61089272
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)
12.12.21000.512.93.6

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2JE82.137.45103511538599.90.1670.1640.223RANDOM24.65
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]
-1.21-1.09-0.430.78
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.289
r_dihedral_angle_4_deg18.994
r_dihedral_angle_3_deg14.777
r_dihedral_angle_1_deg10.24
r_scangle_it3.724
r_scbond_it2.481
r_angle_refined_deg1.757
r_mcangle_it1.429
r_mcbond_it0.836
r_chiral_restr0.131
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.289
r_dihedral_angle_4_deg18.994
r_dihedral_angle_3_deg14.777
r_dihedral_angle_1_deg10.24
r_scangle_it3.724
r_scbond_it2.481
r_angle_refined_deg1.757
r_mcangle_it1.429
r_mcbond_it0.836
r_chiral_restr0.131
r_bond_refined_d0.018
r_gen_planes_refined0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_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 Atoms13545
Nucleic Acid Atoms
Solvent Atoms949
Heterogen Atoms215

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling