1OUT

TROUT HEMOGLOBIN I


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.9155

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.28α = 90
b = 63.28β = 90
c = 312.74γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMAR scanner 300 mm plateM
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.6SRSPX9.6

Data Collection

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION2.38147040.1620.24723.3
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_transverse_tor31.785
p_staggered_tor19.99
p_scangle_it9.641
p_scbond_it7.599
p_mcangle_it4.547
p_mcbond_it3.063
p_planar_tor2.7
p_multtor_nbd0.275
p_singtor_nbd0.192
p_xyhbond_nbd0.181
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor31.785
p_staggered_tor19.99
p_scangle_it9.641
p_scbond_it7.599
p_mcangle_it4.547
p_mcbond_it3.063
p_planar_tor2.7
p_multtor_nbd0.275
p_singtor_nbd0.192
p_xyhbond_nbd0.181
p_chiral_restr0.096
p_planar_d0.035
p_angle_d0.03
p_bond_d0.014
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2187
Nucleic Acid Atoms
Solvent Atoms173
Heterogen Atoms90

Software

Software
Software NamePurpose
PROLSQrefinement
MOSFLMdata reduction