X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1Q1CPDB entry 1Q1C

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION72930.2M (NH4)3-citrate, 20% PEG3350, pH 7.0, vapor diffusion, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.160.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 113.73α = 90
b = 113.73β = 90
c = 112.126γ = 90
Symmetry
Space GroupI 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2006-08-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID291.000ESRFID29

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
1480.4299.60.1770.1776.43.460656065
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)
144.2299.80.710.711.13.4881

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 1Q1C420602327599.650.31870.31740.3438RANDOM164.8201
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]
9.229.22-18.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.512
r_dihedral_angle_3_deg14.213
r_dihedral_angle_4_deg12.261
r_dihedral_angle_1_deg4.658
r_angle_refined_deg0.815
r_nbtor_refined0.296
r_scangle_it0.255
r_symmetry_vdw_refined0.205
r_symmetry_hbond_refined0.166
r_nbd_refined0.164
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.512
r_dihedral_angle_3_deg14.213
r_dihedral_angle_4_deg12.261
r_dihedral_angle_1_deg4.658
r_angle_refined_deg0.815
r_nbtor_refined0.296
r_scangle_it0.255
r_symmetry_vdw_refined0.205
r_symmetry_hbond_refined0.166
r_nbd_refined0.164
r_scbond_it0.143
r_mcangle_it0.14
r_xyhbond_nbd_refined0.127
r_mcbond_it0.077
r_chiral_restr0.056
r_bond_refined_d0.006
r_gen_planes_refined0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3742
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction