X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2CPPPDB ENTRY 2CPP

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.429811-14% PEG 4000, 50mM Tris-HCl, 250mM KCl, 1mM d-camphor, 10mM dithioerythritol(DTE), pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.754.42

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.86α = 90
b = 63.86β = 90
c = 247.304γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152007-09-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL41XU0.8SPring-8BL41XU

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
11.3523.0699.50.06441.46.911310118.235
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)
1.351.41000.44.87.211165

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 2CPP1.3523.06107332566099.530.164350.162990.18981RANDOM17.588
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.869
r_dihedral_angle_4_deg13.573
r_dihedral_angle_3_deg12.818
r_sphericity_bonded6.273
r_dihedral_angle_1_deg5.608
r_scangle_it2.409
r_scbond_it1.616
r_angle_refined_deg1.504
r_angle_other_deg1.325
r_mcangle_it1.065
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.869
r_dihedral_angle_4_deg13.573
r_dihedral_angle_3_deg12.818
r_sphericity_bonded6.273
r_dihedral_angle_1_deg5.608
r_scangle_it2.409
r_scbond_it1.616
r_angle_refined_deg1.504
r_angle_other_deg1.325
r_mcangle_it1.065
r_mcbond_it0.6
r_rigid_bond_restr0.517
r_symmetry_vdw_other0.323
r_nbtor_refined0.241
r_symmetry_vdw_refined0.235
r_nbd_refined0.222
r_nbd_other0.215
r_nbtor_other0.171
r_metal_ion_refined0.167
r_mcbond_other0.161
r_xyhbond_nbd_refined0.134
r_symmetry_hbond_refined0.109
r_chiral_restr0.085
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.003
r_gen_planes_other0.002
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_sphericity_free
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4711
Nucleic Acid Atoms
Solvent Atoms877
Heterogen Atoms66

Software

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