1E05

PLASMA ALPHA ANTITHROMBIN-III


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5CRYSTALS GROWN IN MICROGRAVITY NASA SPACE SHUTTLE MISSION STS-67 20MG/ML LATENT ANTITHROMBIN-III IN 20MM TRIS HCL PH 8.0 CRYSTALLIZED IN 19% PEG 4000, 50 MM NA/K PHOSPHATE PH 6.7, 0.05% AZIDE
Crystal Properties
Matthews coefficientSolvent content
2.7454

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.41α = 90
b = 98.31β = 103.32
c = 90.41γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX7.2SRSPX7.2

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
12.6220720.0481.823397

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2ANT2.62201248720.1960.256SAME AS 2ANT53
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_tor24.8
p_staggered_tor18.7
p_scangle_it6.64
p_mcangle_it4.737
p_scbond_it4.596
p_planar_tor4.4
p_mcbond_it2.722
p_multtor_nbd0.193
p_chiral_restr0.19
p_singtor_nbd0.146
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor24.8
p_staggered_tor18.7
p_scangle_it6.64
p_mcangle_it4.737
p_scbond_it4.596
p_planar_tor4.4
p_mcbond_it2.722
p_multtor_nbd0.193
p_chiral_restr0.19
p_singtor_nbd0.146
p_xyhbond_nbd0.123
p_plane_restr0.0281
p_angle_d0.023
p_planar_d0.016
p_bond_d0.007
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6535
Nucleic Acid Atoms
Solvent Atoms70
Heterogen Atoms298

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing