X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1USLPDB ENTRY 1USL

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
11M TRI-NA CITRATE, 0.1M NA CACODYLATE PH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.4650

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 152.744α = 90
b = 92.501β = 98.92
c = 60.967γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC CCD2006-03-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.8560.1991.70.0712.84.2653602.623.4
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)
11.851.9561.80.512.64.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)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 1USL1.85402.662048330791.50.1620.160.196RANDOM18.56
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]
-0.57-0.17-0.390.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.274
r_dihedral_angle_4_deg17.016
r_dihedral_angle_3_deg13.148
r_dihedral_angle_1_deg6.043
r_scangle_it3.675
r_scbond_it2.463
r_angle_refined_deg1.441
r_mcangle_it1.361
r_mcbond_it1.082
r_angle_other_deg1.002
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.274
r_dihedral_angle_4_deg17.016
r_dihedral_angle_3_deg13.148
r_dihedral_angle_1_deg6.043
r_scangle_it3.675
r_scbond_it2.463
r_angle_refined_deg1.441
r_mcangle_it1.361
r_mcbond_it1.082
r_angle_other_deg1.002
r_symmetry_vdw_other0.323
r_nbd_refined0.209
r_nbd_other0.205
r_nbtor_refined0.168
r_xyhbond_nbd_refined0.133
r_symmetry_hbond_refined0.132
r_chiral_restr0.088
r_nbtor_other0.086
r_symmetry_vdw_refined0.082
r_bond_refined_d0.014
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5897
Nucleic Acid Atoms
Solvent Atoms420
Heterogen Atoms80

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
REFMACphasing