X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2J2JPDB ENTRY 2J2J

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15% PEG 4000, 5% ISOPROPANOL, 0.1 M HEPES PH 7.4
Crystal Properties
Matthews coefficientSolvent content
2.5451.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 215α = 90
b = 61.25β = 131.67
c = 143.11γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM2005-09-20MSINGLE 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
11.946.199.40.1510.223.71097311
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)
11.91.9798.80.44.063.6

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 2J2J1.946.13104251548099.80.1590.1570.195RANDOM9.16
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]
-0.06-0.070.19-0.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.773
r_dihedral_angle_4_deg11.829
r_dihedral_angle_3_deg11.407
r_dihedral_angle_1_deg6.786
r_scangle_it2.253
r_scbond_it1.373
r_angle_refined_deg1.266
r_mcangle_it0.963
r_angle_other_deg0.847
r_mcbond_it0.602
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.773
r_dihedral_angle_4_deg11.829
r_dihedral_angle_3_deg11.407
r_dihedral_angle_1_deg6.786
r_scangle_it2.253
r_scbond_it1.373
r_angle_refined_deg1.266
r_mcangle_it0.963
r_angle_other_deg0.847
r_mcbond_it0.602
r_symmetry_vdw_other0.247
r_symmetry_vdw_refined0.197
r_nbd_other0.196
r_symmetry_hbond_refined0.196
r_nbd_refined0.186
r_nbtor_refined0.169
r_xyhbond_nbd_refined0.121
r_mcbond_other0.112
r_nbtor_other0.081
r_chiral_restr0.07
r_bond_refined_d0.008
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms8493
Nucleic Acid Atoms
Solvent Atoms1152
Heterogen Atoms173

Software

Software
Software NamePurpose
REFMACrefinement
PHASERphasing