X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1HLDPDB ENTRY 1HLD

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1Dialysis7277MPD, pH 7.0, Dialysis, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.3748.03

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.114α = 90
b = 180.31β = 105.99
c = 86.912γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVconfocal osmic2000-11-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.8200.040.04162.1118298
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.81.9500.180.183.11.5

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 1HLD1.820118298182288.010.179690.179160.21393RANDOM19.409
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]
1.820.32-1.22-0.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.875
r_scangle_it3.457
r_scbond_it2.063
r_angle_refined_deg1.288
r_mcangle_it1.133
r_mcbond_it0.613
r_nbd_refined0.192
r_symmetry_vdw_refined0.172
r_symmetry_hbond_refined0.115
r_xyhbond_nbd_refined0.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.875
r_scangle_it3.457
r_scbond_it2.063
r_angle_refined_deg1.288
r_mcangle_it1.133
r_mcbond_it0.613
r_nbd_refined0.192
r_symmetry_vdw_refined0.172
r_symmetry_hbond_refined0.115
r_xyhbond_nbd_refined0.11
r_chiral_restr0.085
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11136
Nucleic Acid Atoms
Solvent Atoms906
Heterogen Atoms260

Software

Software
Software NamePurpose
d*TREKdata scaling
d*TREKdata reduction
AMoREphasing
REFMACrefinement