X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3L3UPDB ENTRY 3l3u

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.62951.6M AmSO4, 0.1M Na Citrate pH 5.6, 50mM CdCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.2545.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.601α = 90
b = 62.323β = 90
c = 82.087γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210r2007-09-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX10.95Australian SynchrotronMX1

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
11.949.6399.980.1080.11713.52513325118
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.9299.98

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 3l3u1.949.632511323866126799.980.20850.210680.208460.25118RANDOM26.541
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]
0.420.74-1.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.658
r_dihedral_angle_3_deg17.807
r_dihedral_angle_4_deg17.777
r_dihedral_angle_1_deg6.601
r_scangle_it3.997
r_scbond_it3
r_mcangle_it2.066
r_angle_refined_deg1.917
r_mcbond_it1.737
r_angle_other_deg1.124
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.658
r_dihedral_angle_3_deg17.807
r_dihedral_angle_4_deg17.777
r_dihedral_angle_1_deg6.601
r_scangle_it3.997
r_scbond_it3
r_mcangle_it2.066
r_angle_refined_deg1.917
r_mcbond_it1.737
r_angle_other_deg1.124
r_symmetry_metal_ion_refined0.977
r_metal_ion_refined0.409
r_mcbond_other0.351
r_symmetry_vdw_other0.308
r_symmetry_hbond_refined0.286
r_chiral_restr0.255
r_symmetry_vdw_refined0.241
r_xyhbond_nbd_refined0.221
r_nbd_refined0.214
r_nbd_other0.202
r_nbtor_refined0.177
r_nbtor_other0.09
r_bond_refined_d0.024
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2175
Nucleic Acid Atoms
Solvent Atoms83
Heterogen Atoms48

Software

Software
Software NamePurpose
Blu-Icedata collection
AMoREphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling