X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1RIBDIFERRIC FORM OF R2 PROTEIN, PDB ENTRY 1RIB

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6HANGING DROP VAPOR DIFFUSION METHOD, 20% PEG 4000, 0.2M NACL, 50MM MES BUFFER PH 6.0, 1MM ETHYLMERCURY SALICYLATE, vapor diffusion - hanging drop
Crystal Properties
Matthews coefficientSolvent content
2.134

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.44α = 90
b = 83.53β = 90
c = 113.7γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray103IMAGE PLATEMAR scanner 300 mm plateM
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID2ESRFID2

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
11.72098.80.0645.94.847651836.3
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)
1.71.7994.70.4171.5

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTDIFERRIC FORM OF R2 PROTEIN, PDB ENTRY 1RIB1.7157485874858970.2060.28
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
t_dihedral_angle_d16.3
t_angle_deg1.9
t_bond_d0.013
t_incorr_chiral_ct
t_pseud_angle
t_trig_c_planes
t_gen_planes
t_it
t_nbd
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5591
Nucleic Acid Atoms
Solvent Atoms326
Heterogen Atoms14

Software

Software
Software NamePurpose
AMoREphasing
TNTrefinement
MOSFLMdata reduction
CCP4data scaling