1DZH

P14-FLUORESCEIN-N135Q-S380C-ANTITHROMBIN-III


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.55MG/ML 1:1 MIX OF INHIBITORY: LATENT ANTITHROMBIN-III, 10.5% PEG 4000, 65 MM NACACODYLATE, PH 6.5
Crystal Properties
Matthews coefficientSolvent content
3.1762

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.175α = 90
b = 99.865β = 105.63
c = 89.421γ = 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
12.852099.70.07315.53.827305

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 REPLACEMENTTHROUGHOUT2ANT2.852027305135199.70.2070.258SAME AS 2ANT66
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_tor27
p_staggered_tor22.1
p_scangle_it11.58
p_scbond_it8.64
p_mcangle_it8.514
p_mcbond_it5.545
p_planar_tor3.8
p_multtor_nbd0.224
p_chiral_restr0.19
p_singtor_nbd0.162
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor27
p_staggered_tor22.1
p_scangle_it11.58
p_scbond_it8.64
p_mcangle_it8.514
p_mcbond_it5.545
p_planar_tor3.8
p_multtor_nbd0.224
p_chiral_restr0.19
p_singtor_nbd0.162
p_xyhbond_nbd0.161
p_planar_d0.029
p_plane_restr0.0281
p_angle_d0.027
p_bond_d0.011
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 Atoms6412
Nucleic Acid Atoms
Solvent Atoms37
Heterogen Atoms160

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing