2W72

DEOXYGENATED STRUCTURE OF A DISTAL SITE HEMOGLOBIN MUTANT PLUS XE


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QI8PDB ENTRY 1QI8

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.53.2M AMMONIUM SULPHATE 0.1M AMMONIUM PHOSPHATE 0.3M K PHOSPHATE PH 6.7
Crystal Properties
Matthews coefficientSolvent content
2.432.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.957α = 90
b = 82.447β = 99.6
c = 53.531γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2000-05-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7AEMBL/DESY, HAMBURGBW7A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.0717.691.10.0425.8425022328.54
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.071.1290.20.182.53.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1QI81.0717.322081791102394.20.130.1290.153RANDOM14.82
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]
-0.03-0.040.07-0.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.202
r_dihedral_angle_3_deg13.927
r_dihedral_angle_4_deg12.626
r_sphericity_free10.013
r_sphericity_bonded6.634
r_dihedral_angle_1_deg5.206
r_angle_refined_deg1.899
r_rigid_bond_restr1.878
r_metal_ion_refined0.332
r_nbtor_refined0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.202
r_dihedral_angle_3_deg13.927
r_dihedral_angle_4_deg12.626
r_sphericity_free10.013
r_sphericity_bonded6.634
r_dihedral_angle_1_deg5.206
r_angle_refined_deg1.899
r_rigid_bond_restr1.878
r_metal_ion_refined0.332
r_nbtor_refined0.32
r_symmetry_vdw_refined0.319
r_xyhbond_nbd_refined0.279
r_nbd_refined0.259
r_symmetry_hbond_refined0.254
r_chiral_restr0.121
r_bond_refined_d0.016
r_gen_planes_refined0.012
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4399
Nucleic Acid Atoms
Solvent Atoms814
Heterogen Atoms235

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALAdata scaling
MOLREPphasing