X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1UXAPDB ENTRY 1UXA

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5RESERVOIR: 24 % PEG8000, 50 MM ZINC ACETATE, 100 MM HEPES, PH 7.5 PROTEIN: 30 MM TRIS-HCL, PH 7.5, 150 MM NACL
Crystal Properties
Matthews coefficientSolvent content
2.4349

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.49α = 90
b = 70.36β = 94.12
c = 75.28γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2002-04-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
1251.398.20.1074.1773.584229524.51
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)
122.1196.90.252.453.32

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 1UXA251.342597217096.50.2040.2040.241RANDOM27.13
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]
-4.833-3.057-0.3075.139
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d26.97
c_scangle_it4.461
c_mcangle_it3.362
c_scbond_it3.353
c_mcbond_it2.559
c_angle_deg2
c_improper_angle_d1.23
c_bond_d0.0228
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d26.97
c_scangle_it4.461
c_mcangle_it3.362
c_scbond_it3.353
c_mcbond_it2.559
c_angle_deg2
c_improper_angle_d1.23
c_bond_d0.0228
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4349
Nucleic Acid Atoms
Solvent Atoms385
Heterogen Atoms11

Software

Software
Software NamePurpose
CNSrefinement
MOSFLMdata reduction
SCALAdata scaling