3F02

Cleaved human neuroserpin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.6293Ammonium sulphate, Na acetate, PEG MME 2000, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2846.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.928α = 90
b = 100.066β = 90
c = 115.825γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 42008-07-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.933ESRFID14-1

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
11.84099.60.1051377888720.34
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)
11.81.997.30.7925.3

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 1JJO1.819.7274815396199.560.193220.191010.23511RANDOM18.111
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
r_dihedral_angle_2_deg35.861
r_dihedral_angle_4_deg16.976
r_dihedral_angle_3_deg15.555
r_dihedral_angle_1_deg6.529
r_scangle_it3.607
r_scbond_it2.248
r_angle_refined_deg1.474
r_mcangle_it1.388
r_angle_other_deg1.378
r_mcbond_it0.763
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.861
r_dihedral_angle_4_deg16.976
r_dihedral_angle_3_deg15.555
r_dihedral_angle_1_deg6.529
r_scangle_it3.607
r_scbond_it2.248
r_angle_refined_deg1.474
r_mcangle_it1.388
r_angle_other_deg1.378
r_mcbond_it0.763
r_mcbond_other0.194
r_chiral_restr0.078
r_bond_refined_d0.013
r_gen_planes_refined0.006
r_gen_planes_other0.002
r_bond_other_d0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5788
Nucleic Acid Atoms
Solvent Atoms551
Heterogen Atoms

Software

Software
Software NamePurpose
MxCuBEdata collection
PHASESphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling