1KW8

Crystal structure of BphC-2,3-dihydroxybiphenyl-NO complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1Batch7.5285Tris/HCl, hexylene glycol, Ammonium Sulfate, pH 7.5, Batch, temperature 285K
Crystal Properties
Matthews coefficientSolvent content
3.1460.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 121.72α = 90
b = 121.72β = 90
c = 109.008γ = 90
Symmetry
Space GroupI 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42000-02-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-6A1.0Photon FactoryBL-6A

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
1287.7199.90.0837.114.12791127911
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)
122.111000.32413.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT287.7126509140299.960.162210.161080.18353RANDOM19.963
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]
-0.3-0.30.6
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg17.735
r_dihedral_angle_1_deg3.695
r_scangle_it2.965
r_scbond_it1.791
r_angle_refined_deg1.294
r_mcangle_it1.182
r_angle_other_deg0.743
r_mcbond_it0.634
r_symmetry_hbond_refined0.247
r_symmetry_vdw_other0.224
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg17.735
r_dihedral_angle_1_deg3.695
r_scangle_it2.965
r_scbond_it1.791
r_angle_refined_deg1.294
r_mcangle_it1.182
r_angle_other_deg0.743
r_mcbond_it0.634
r_symmetry_hbond_refined0.247
r_symmetry_vdw_other0.224
r_nbd_refined0.205
r_nbd_other0.201
r_xyhbond_nbd_refined0.129
r_symmetry_vdw_refined0.093
r_chiral_restr0.077
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_gen_planes_other0.002
r_bond_other_d0.001
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2229
Nucleic Acid Atoms
Solvent Atoms169
Heterogen Atoms17

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing
REFMACrefinement
CCP4data scaling