1T4O

Crystal structure of rnt1p dsRBD


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.52930.2M lithium sulfate, 30% PEG 4000, 12% MPD, 0.1M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 8.50
Crystal Properties
Matthews coefficientSolvent content
3.160

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.815α = 90
b = 68.312β = 121.91
c = 57.178γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-08-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.548.87943
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.52.5690

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 1T4N2.548.8716277994.30.205820.197840.27637RANDOM48.195
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]
-4.02-3.10.91-0.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.328
r_scangle_it5.223
r_scbond_it3.149
r_angle_refined_deg2.49
r_mcangle_it2.232
r_mcbond_it1.268
r_angle_other_deg1.2
r_symmetry_hbond_refined0.303
r_symmetry_vdw_other0.291
r_nbd_refined0.264
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.328
r_scangle_it5.223
r_scbond_it3.149
r_angle_refined_deg2.49
r_mcangle_it2.232
r_mcbond_it1.268
r_angle_other_deg1.2
r_symmetry_hbond_refined0.303
r_symmetry_vdw_other0.291
r_nbd_refined0.264
r_nbd_other0.258
r_xyhbond_nbd_refined0.249
r_symmetry_vdw_refined0.233
r_chiral_restr0.141
r_nbtor_other0.107
r_bond_refined_d0.032
r_gen_planes_refined0.01
r_gen_planes_other0.008
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1302
Nucleic Acid Atoms
Solvent Atoms33
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
AMoREphasing