1S7Z

Structure of Ocr from Bacteriophage T7


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.229132%PEG-8000, 0.1M Tris-HCl, 0.2M caesium chloride, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
1.8533.39

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.777α = 90
b = 37.665β = 98.42
c = 35.49γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHchannel cut monochromator2000-03-01MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.21.2, 0.9777,0.9793SRSPX14.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.8338.90.0490.04917.9889238923
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.831.8898.50.0960.09613.3

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 DIFFRACTIONMADTHROUGHOUT1.8338.98426842649596.910.173490.169750.23947RANDOM10.834
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]
-0.15-0.480.3-0.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.936
r_scangle_it6.895
r_scbond_it4.6
r_dihedral_angle_1_deg3.552
r_mcangle_it2.426
r_angle_refined_deg2.195
r_mcbond_it1.298
r_angle_other_deg0.958
r_symmetry_hbond_refined0.503
r_metal_ion_refined0.442
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.936
r_scangle_it6.895
r_scbond_it4.6
r_dihedral_angle_1_deg3.552
r_mcangle_it2.426
r_angle_refined_deg2.195
r_mcbond_it1.298
r_angle_other_deg0.958
r_symmetry_hbond_refined0.503
r_metal_ion_refined0.442
r_nbd_refined0.315
r_symmetry_vdw_refined0.311
r_nbd_other0.231
r_symmetry_vdw_other0.229
r_xyhbond_nbd_refined0.22
r_chiral_restr0.12
r_bond_refined_d0.031
r_gen_planes_refined0.01
r_gen_planes_other0.003
r_bond_other_d0.001
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms876
Nucleic Acid Atoms
Solvent Atoms118
Heterogen Atoms3

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling
SOLVEphasing