1CIT

DNA-BINDING MECHANISM OF THE MONOMERIC ORPHAN NUCLEAR RECEPTOR NGFI-B


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17PROTEIN/DNA COMPLEX CRYSTALS WERE GROWN USING THE VAPOR DIFFUSION METHOD AT 27 DEGREES CELSIUS. THE RESEVOIR CONTAINS 50 MM MORPHOLINO-SULFONIC ACID PH7.0, 250MM AMMONIUM CHLORIDE, 30 % PEG 4000, 5 MM DTT. THE DROPS CONTAINED A 1:1 RATIO OF PROTEIN-COMPLEX TO RESEVOIR.
Crystal Properties
Matthews coefficientSolvent content
2.453

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.42α = 90
b = 34.24β = 109.13
c = 56.26γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMIRRORMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X12BNSLSX12B

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
12.718950.07314.52.35200380.3
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)
2.72.896.90.3683.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1HCQ2.7185200568950.2190.295RANDOM32.8
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]
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d21.6
c_scangle_it6.34
c_mcangle_it4.83
c_scbond_it4.36
c_mcbond_it3.06
c_angle_deg2.4
c_improper_angle_d1.78
c_bond_d0.016
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d21.6
c_scangle_it6.34
c_mcangle_it4.83
c_scbond_it4.36
c_mcbond_it3.06
c_angle_deg2.4
c_improper_angle_d1.78
c_bond_d0.016
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms690
Nucleic Acid Atoms650
Solvent Atoms38
Heterogen Atoms2

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
X-PLORmodel building
MLPHAREphasing
CNSrefinement
X-PLORphasing