1S61 | pdb_00001s61

Crystal Structure of "Truncated" Hemoglobin N (HbN) from Mycobacterium tuberculosis, Soaked with Butyl-isocyanide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.7277phosphate, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.0740.13

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.534α = 90
b = 61.432β = 90
c = 91.785γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCD2002-12-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.933ESRFID14-2

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
122014957

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.1201299369191.50.19670.19670.193930.20.250620.26RANDOM26.216
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]
-0.783.6-2.82
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.194
r_angle_other_deg3.553
r_scangle_it2.872
r_scbond_it1.828
r_angle_refined_deg1.335
r_mcangle_it1.115
r_mcbond_it0.607
r_metal_ion_refined0.499
r_nbd_refined0.387
r_symmetry_vdw_other0.339
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.194
r_angle_other_deg3.553
r_scangle_it2.872
r_scbond_it1.828
r_angle_refined_deg1.335
r_mcangle_it1.115
r_mcbond_it0.607
r_metal_ion_refined0.499
r_nbd_refined0.387
r_symmetry_vdw_other0.339
r_nbd_other0.308
r_symmetry_vdw_refined0.299
r_symmetry_hbond_refined0.233
r_xyhbond_nbd_refined0.224
r_nbtor_other0.108
r_chiral_restr0.065
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_gen_planes_other0.005
r_bond_other_d
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1999
Nucleic Acid Atoms
Solvent Atoms128
Heterogen Atoms118

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling