X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2C9VPDB ENTRY 2C9V

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.75150 MM NACL, 2.0-3.0 M AMMONIUM SULPHATE, 100 MM ACETATE BUFFER PH 4.75
Crystal Properties
Matthews coefficientSolvent content
2.240

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.996α = 90
b = 68.025β = 105.88
c = 50.633γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2008-05-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX10.1SRSPX10.1

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
11.52498.10.0616.73.53802417.5
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)
11.51.5482.10.2833.2

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 2C9V1.52438024200498.040.194890.191650.25549RANDOM13.821
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]
-0.12-0.36-0.440.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.968
r_dihedral_angle_3_deg13.574
r_dihedral_angle_4_deg12.482
r_dihedral_angle_1_deg6.781
r_scangle_it5.346
r_scbond_it3.918
r_mcangle_it2.55
r_mcbond_it1.756
r_rigid_bond_restr1.701
r_angle_refined_deg1.688
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.968
r_dihedral_angle_3_deg13.574
r_dihedral_angle_4_deg12.482
r_dihedral_angle_1_deg6.781
r_scangle_it5.346
r_scbond_it3.918
r_mcangle_it2.55
r_mcbond_it1.756
r_rigid_bond_restr1.701
r_angle_refined_deg1.688
r_angle_other_deg1.292
r_mcbond_other0.614
r_chiral_restr0.105
r_bond_refined_d0.018
r_gen_planes_refined0.007
r_bond_other_d0.001
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2218
Nucleic Acid Atoms
Solvent Atoms394
Heterogen Atoms38

Software

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