4ALO

STRUCTURE AND PROPERTIES OF H1 CRUSTACYANIN FROM LOBSTER HOMARUS AMERICANUS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1CRYSTALLIZATION CONDITIONS: H1 PROTEIN SOLUTION AT 10.7 MG/ML IN TRIS-HCL 0.1M, PH 7.0, AND EDTA 1MM WAS USED IN CRYSTALLIZATION EXPERIMENTS. THE BEST CRYSTALS WERE GROWN BY MIXING EQUAL VOLUMES OF PROTEIN SOLUTION WITH EDTA 1MM, 2.4 M AMMONIUM SULPHATE, 5% V/V 2-METHYL-2,4-PENTANEDIOL (MPD) AND TRIS-HCL PH 8.0 BUFFER. CRYSTALS GREW IN A WEEK TO A SIZE OF 100 BY 30 BY 30 MICROMETERS.
Crystal Properties
Matthews coefficientSolvent content
2.0640.45

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 40.368α = 90
b = 78.423β = 90
c = 105.625γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2008-12-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW6MPG/DESY, HAMBURGBW6

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
12.382098.90.08143.5139592.5
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)
12.382.46990.342.53.5

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 1H912.3762.991326069998.80.224660.222460.26601RANDOM35.481
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]
0.650.52-1.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.898
r_dihedral_angle_3_deg17.503
r_dihedral_angle_4_deg14.589
r_dihedral_angle_1_deg5.916
r_scangle_it1.916
r_scbond_it1.127
r_angle_refined_deg1.073
r_mcangle_it0.969
r_mcbond_it0.51
r_chiral_restr0.074
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.898
r_dihedral_angle_3_deg17.503
r_dihedral_angle_4_deg14.589
r_dihedral_angle_1_deg5.916
r_scangle_it1.916
r_scbond_it1.127
r_angle_refined_deg1.073
r_mcangle_it0.969
r_mcbond_it0.51
r_chiral_restr0.074
r_bond_refined_d0.007
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2918
Nucleic Acid Atoms
Solvent Atoms98
Heterogen Atoms68

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing