X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1HLFPDB entry 1HLF

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1SMALL TUBES6.7289BES, EDTA, pH 6.7, SMALL TUBES, temperature 289K
Crystal Properties
Matthews coefficientSolvent content
2.4750.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 128.653α = 90
b = 128.653β = 90
c = 116.489γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293CCDMAR CCD 165 mm2005-02-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X110.813EMBL/DESY, HAMBURGX11

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
1290.9198.80.04717.24.16509961747-328.6
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)
122.0499.90.3963.84.14447

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUTPDB entry 1HLF229.5361747330498.610.189680.18830.21525RANDOM30.655
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]
0.790.79-1.58
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.72
r_dihedral_angle_4_deg18.881
r_dihedral_angle_3_deg15.158
r_dihedral_angle_1_deg5.116
r_scangle_it2.019
r_scbond_it1.24
r_angle_refined_deg1.035
r_mcangle_it0.905
r_mcbond_it0.539
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.72
r_dihedral_angle_4_deg18.881
r_dihedral_angle_3_deg15.158
r_dihedral_angle_1_deg5.116
r_scangle_it2.019
r_scbond_it1.24
r_angle_refined_deg1.035
r_mcangle_it0.905
r_mcbond_it0.539
r_nbtor_refined0.302
r_nbd_refined0.181
r_symmetry_vdw_refined0.146
r_xyhbond_nbd_refined0.097
r_chiral_restr0.075
r_symmetry_hbond_refined0.052
r_bond_refined_d0.007
r_gen_planes_refined0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6604
Nucleic Acid Atoms
Solvent Atoms286
Heterogen Atoms28

Software

Software
Software NamePurpose
MAR345dtbdata collection
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
REFMACphasing