1B2X | pdb_00001b2x

BARNASE WILDTYPE STRUCTURE AT PH 7.5 FROM A CRYO_COOLED CRYSTAL AT 100K


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BNJ 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5DROP: 8-12 MG/ML PROTEIN 6 MM ZNSO4 0.6 M (NH4)2SO4 WELL: 2.58-2.73 M AMMONIUM PHOSPHATE BUFFER, PH 7.5 1-2 MM ZNSO4 0.15-0.30 M (NH4)2SO4 5-10 MM NH4OH
Crystal Properties
Matthews coefficientSolvent content
2.0941

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.63α = 90
b = 57.63β = 90
c = 80.98γ = 120
Symmetry
Space GroupP 32

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHSUPER DOUBLE MIRRORS1997-05-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEELLIOTT GX-13

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
11.810.896.90.05812.621.92705614.37
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)
1.81.9880.1636.011.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)Mean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT1BNJ1.810.82566696.90.1730.170.2360.2316.9
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
p_transverse_tor18.2
p_staggered_tor14.8
p_planar_tor4.5
p_scangle_it2.524
p_mcangle_it2.134
p_scbond_it1.797
p_mcbond_it1.572
p_multtor_nbd0.25
p_singtor_nbd0.174
p_xyhbond_nbd0.153
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor18.2
p_staggered_tor14.8
p_planar_tor4.5
p_scangle_it2.524
p_mcangle_it2.134
p_scbond_it1.797
p_mcbond_it1.572
p_multtor_nbd0.25
p_singtor_nbd0.174
p_xyhbond_nbd0.153
p_chiral_restr0.131
p_angle_d0.031
p_planar_d0.03
p_bond_d0.013
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2604
Nucleic Acid Atoms
Solvent Atoms380
Heterogen Atoms1

Software

Software
Software NamePurpose
iMOSFLMdata reduction
SCALAdata scaling
X-PLORmodel building
REFMACrefinement
CCP4data scaling
X-PLORphasing