1OUU

CARBONMONOXY TROUT HEMOGLOBIN I


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.5849

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.2α = 90
b = 79.8β = 90
c = 122.9γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayAREA DETECTORSIEMENSM
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1

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 DIFFRACTION2.58163380.1620.28629.4
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_tor34.315
p_staggered_tor22.636
p_scangle_it9.433
p_scbond_it7.2
p_mcangle_it4.539
p_mcbond_it3.01
p_planar_tor2.194
p_multtor_nbd0.273
p_singtor_nbd0.199
p_xyhbond_nbd0.187
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor34.315
p_staggered_tor22.636
p_scangle_it9.433
p_scbond_it7.2
p_mcangle_it4.539
p_mcbond_it3.01
p_planar_tor2.194
p_multtor_nbd0.273
p_singtor_nbd0.199
p_xyhbond_nbd0.187
p_chiral_restr0.112
p_planar_d0.038
p_angle_d0.033
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 Atoms4374
Nucleic Acid Atoms
Solvent Atoms163
Heterogen Atoms180

Software

Software
Software NamePurpose
PROLSQrefinement
XDSdata reduction