5ARM

APO-CSP3 (COPPER STORAGE PROTEIN 3) FROM METHYLOSINUS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
140% PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH), 100 MM HEPES PH 7 AND 200 MM SODIUM THIOCYANATE
Crystal Properties
Matthews coefficientSolvent content
1.9537

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.17α = 90
b = 105.5β = 90
c = 45.07γ = 90
Symmetry
Space GroupC 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2013-06-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I02DiamondI02

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
11.1934.2798.70.058.53.3340912
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)
11.191.2199.10.442.23.2

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 3KAW1.19452.7534049172198.2910.1380.13650.171RANDOM15.938
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]
0.131-0.062-0.068
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.354
r_sphericity_free20.388
r_dihedral_angle_4_deg19.788
r_dihedral_angle_3_deg14.549
r_sphericity_bonded10.429
r_dihedral_angle_1_deg4.094
r_scangle_it3.476
r_rigid_bond_restr3.426
r_scbond_it2.902
r_mcangle_it2.122
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.354
r_sphericity_free20.388
r_dihedral_angle_4_deg19.788
r_dihedral_angle_3_deg14.549
r_sphericity_bonded10.429
r_dihedral_angle_1_deg4.094
r_scangle_it3.476
r_rigid_bond_restr3.426
r_scbond_it2.902
r_mcangle_it2.122
r_mcbond_it2.042
r_angle_refined_deg1.885
r_mcbond_other1.731
r_angle_other_deg1.108
r_nbd_refined0.269
r_nbd_other0.184
r_nbtor_refined0.174
r_chiral_restr0.114
r_xyhbond_nbd_refined0.068
r_xyhbond_nbd_other0.045
r_bond_refined_d0.018
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbtor_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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms942
Nucleic Acid Atoms
Solvent Atoms82
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
MOLREPphasing