1E04

PLASMA BETA ANTITHROMBIN-III


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.520MG/ML INHIBITORY ANTITHROMBIN-III IN 20MM TRIS HCL PH 7.4 CRYSTALLIZED IN 16% PEG 4000, 50 MM NA/K PHOSPHATE PH 6.7
Crystal Properties
Matthews coefficientSolvent content
2.8456

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.05α = 90
b = 99.336β = 102.29
c = 88.593γ = 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
12.62094.50.0838.32.532338

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2ANT2.62075263152394.50.2050.243SAME 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_tor26.2
p_staggered_tor20
p_scangle_it5.316
p_mcangle_it3.962
p_planar_tor3.8
p_scbond_it3.585
p_mcbond_it2.222
p_multtor_nbd0.195
p_chiral_restr0.19
p_singtor_nbd0.148
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor26.2
p_staggered_tor20
p_scangle_it5.316
p_mcangle_it3.962
p_planar_tor3.8
p_scbond_it3.585
p_mcbond_it2.222
p_multtor_nbd0.195
p_chiral_restr0.19
p_singtor_nbd0.148
p_xyhbond_nbd0.112
p_plane_restr0.0281
p_angle_d0.02
p_planar_d0.02
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 Atoms6404
Nucleic Acid Atoms
Solvent Atoms84
Heterogen Atoms240

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing