2QC5

Streptogramin B lyase structure


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.527725mM HEPES; 100mM CaCl2;12,5% PEG3350, 5mM L-cysteine , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.2946.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.465α = 90
b = 68.117β = 90
c = 73.212γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateMONOCHROMATOR OSMIC MAX-FLUX2006-10-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU300

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
11.812.0696.60.03916.93.527635
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)
1.81.992.80.1395.53.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRTHROUGHOUT1.8122760126207139196.620.180370.178670.21208RANDOM13.515
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]
-0.310.39-0.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.961
r_dihedral_angle_4_deg14.214
r_dihedral_angle_3_deg13.294
r_dihedral_angle_1_deg5.87
r_scangle_it3.604
r_scbond_it2.188
r_mcangle_it1.471
r_angle_refined_deg1.303
r_mcbond_it0.799
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.961
r_dihedral_angle_4_deg14.214
r_dihedral_angle_3_deg13.294
r_dihedral_angle_1_deg5.87
r_scangle_it3.604
r_scbond_it2.188
r_mcangle_it1.471
r_angle_refined_deg1.303
r_mcbond_it0.799
r_nbtor_refined0.304
r_symmetry_vdw_refined0.23
r_symmetry_hbond_refined0.213
r_nbd_refined0.203
r_xyhbond_nbd_refined0.155
r_chiral_restr0.085
r_bond_refined_d0.014
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2315
Nucleic Acid Atoms
Solvent Atoms261
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MLPHAREphasing