X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1XMIPDB ENTRY 1XMI

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP928030% PEG4000, 0.2M LiCl, 50mM Tris, pH 9, 3mM ATP, 5mM MgCl2, 2mM TCEP, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 280K
Crystal Properties
Matthews coefficientSolvent content
1.831.31

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.836α = 90
b = 57.836β = 90
c = 141.303γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray2004-10-28SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 31-IDAPS31-ID

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
12.5553.58125-4

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 REPLACEMENTFREE R-VALUEPDB ENTRY 1XMI2.5526.88125812537296.90.2330.2330.23040.2739random48.619
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]
-1.882-1.8823.763
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.606
r_scangle_it1.544
r_angle_refined_deg1.162
r_mcangle_it0.994
r_scbond_it0.871
r_mcbond_it0.542
r_chiral_restr0.067
r_bond_refined_d0.007
r_gen_planes_refined0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1995
Nucleic Acid Atoms
Solvent Atoms37
Heterogen Atoms32

Software

Software
Software NamePurpose
MAR345data collection
SCALAdata scaling
MOLREPphasing
REFMACrefinement
CCP4data scaling