1B8Z

HU FROM THERMOTOGA MARITIMA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.6pH 4.6
Crystal Properties
Matthews coefficientSolvent content
2.346

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.12α = 90
b = 46.12β = 90
c = 77.56γ = 90
Symmetry
Space GroupP 43

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray277IMAGE PLATEMAR scanner 345 mm plateMIRRORMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7BEMBL/DESY, HAMBURGBW7B

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
11.62099.95.619.15.92155219.82
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)
1.61.63100592.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.61521554107899.90.2150.236RANDOM27.04
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
p_special_tor20
p_staggered_tor13.2
p_transverse_tor13.1
p_scangle_it6.954
p_scbond_it4.626
p_mcangle_it2.696
p_planar_tor2.4
p_mcbond_it1.829
p_multtor_nbd0.269
p_singtor_nbd0.177
RMS Deviations
KeyRefinement Restraint Deviation
p_special_tor20
p_staggered_tor13.2
p_transverse_tor13.1
p_scangle_it6.954
p_scbond_it4.626
p_mcangle_it2.696
p_planar_tor2.4
p_mcbond_it1.829
p_multtor_nbd0.269
p_singtor_nbd0.177
p_xyhbond_nbd0.137
p_chiral_restr0.089
p_planar_d0.025
p_angle_d0.022
p_plane_restr0.0151
p_bond_d0.01
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1040
Nucleic Acid Atoms
Solvent Atoms77
Heterogen Atoms

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling