X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BCFPDB ENTRY 1BCF

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529830% (v/v) PEG400, 0.2M MGCl2, 0.1 M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.6653.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 167.893α = 90
b = 167.893β = 90
c = 167.893γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42004-12-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.934ESRFID14-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.374.5499.8699756983522
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.32.4298.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1BCF2.559.345464854540563399.80.172430.172430.170590.18803IN THIN SHELLS22.727
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_deg46.235
r_dihedral_angle_4_deg19.549
r_dihedral_angle_3_deg13.021
r_scangle_it13.009
r_scbond_it11.931
r_mcangle_it6.946
r_mcbond_it6.734
r_angle_other_deg2.027
r_dihedral_angle_1_deg2.024
r_mcbond_other1.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg46.235
r_dihedral_angle_4_deg19.549
r_dihedral_angle_3_deg13.021
r_scangle_it13.009
r_scbond_it11.931
r_mcangle_it6.946
r_mcbond_it6.734
r_angle_other_deg2.027
r_dihedral_angle_1_deg2.024
r_mcbond_other1.59
r_angle_refined_deg1.162
r_symmetry_vdw_other0.432
r_symmetry_vdw_refined0.38
r_symmetry_hbond_refined0.325
r_nbd_refined0.225
r_nbd_other0.212
r_nbtor_refined0.181
r_xyhbond_nbd_refined0.149
r_metal_ion_refined0.133
r_nbtor_other0.089
r_chiral_restr0.073
r_xyhbond_nbd_other0.01
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d0.003
r_gen_planes_other0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10392
Nucleic Acid Atoms
Solvent Atoms98
Heterogen Atoms188

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
PHASERphasing