X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1FRFPDB ENTRY 1FRF

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.4293PEG 6000, glycerol, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.244.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.41α = 90
b = 99.7β = 91.42
c = 182.83γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHmirrors1998-04-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM140.954ESRFBM14

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.833583.10.05411.83.06169544169544324.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.831.8868.50.2552.53.01

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 1FRF1.8320168613160130848383.010.148210.148210.146280.18467RANDOM11.791
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]
2.891.18-0.86-1.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.021
r_dihedral_angle_4_deg17.243
r_dihedral_angle_3_deg14.446
r_dihedral_angle_1_deg5.499
r_scangle_it3.512
r_scbond_it2.699
r_mcangle_it2.082
r_mcbond_it1.646
r_angle_refined_deg1.156
r_nbtor_refined0.312
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.021
r_dihedral_angle_4_deg17.243
r_dihedral_angle_3_deg14.446
r_dihedral_angle_1_deg5.499
r_scangle_it3.512
r_scbond_it2.699
r_mcangle_it2.082
r_mcbond_it1.646
r_angle_refined_deg1.156
r_nbtor_refined0.312
r_nbd_refined0.21
r_symmetry_vdw_refined0.195
r_symmetry_hbond_refined0.159
r_xyhbond_nbd_refined0.14
r_chiral_restr0.08
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms18394
Nucleic Acid Atoms
Solvent Atoms1848
Heterogen Atoms211

Software

Software
Software NamePurpose
XDSdata scaling
CCP4data reduction
AMoREphasing
REFMACrefinement
ProDCdata collection
CCP4data scaling