X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7XQA 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52930.1 M Tris-HCl pH8.5, 0.2 M KBr, 8 % PEG 550 MME and 8 % PEG 20000
Crystal Properties
Matthews coefficientSolvent content
3.4364.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.694α = 90.121
b = 108.507β = 89.951
c = 134.911γ = 83.754
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDRAYONIX MX300-HS2021-03-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSRRC BEAMLINE TPS 05A1NSRRCTPS 05A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
12.473097.50.0580.0660.03123.44.4201246
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.472.56930.410.4650.2173.24.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE7XQA2.48229.669195367953994.5090.2210.21960.24741.725
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]
-0.198-0.4030.0280.235-0.046-0.131
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.006
r_dihedral_angle_3_deg16.699
r_dihedral_angle_4_deg16.021
r_lrange_it7.143
r_lrange_other7.141
r_dihedral_angle_1_deg6.716
r_scangle_it5.175
r_scangle_other5.175
r_mcangle_it4.685
r_mcangle_other4.685
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.006
r_dihedral_angle_3_deg16.699
r_dihedral_angle_4_deg16.021
r_lrange_it7.143
r_lrange_other7.141
r_dihedral_angle_1_deg6.716
r_scangle_it5.175
r_scangle_other5.175
r_mcangle_it4.685
r_mcangle_other4.685
r_scbond_it3.233
r_scbond_other3.232
r_mcbond_it3.042
r_mcbond_other3.042
r_angle_refined_deg1.404
r_angle_other_deg1.225
r_nbd_other0.24
r_symmetry_nbd_refined0.198
r_nbd_refined0.189
r_symmetry_nbd_other0.178
r_nbtor_refined0.153
r_xyhbond_nbd_refined0.13
r_symmetry_xyhbond_nbd_refined0.121
r_symmetry_nbtor_other0.076
r_chiral_restr0.062
r_ncsr_local_group_240.059
r_ncsr_local_group_150.058
r_ncsr_local_group_250.054
r_ncsr_local_group_20.052
r_ncsr_local_group_60.052
r_ncsr_local_group_190.052
r_ncsr_local_group_100.051
r_ncsr_local_group_120.051
r_ncsr_local_group_280.051
r_ncsr_local_group_130.05
r_ncsr_local_group_180.049
r_ncsr_local_group_260.049
r_ncsr_local_group_70.048
r_ncsr_local_group_80.048
r_ncsr_local_group_90.048
r_ncsr_local_group_210.048
r_ncsr_local_group_160.047
r_ncsr_local_group_270.047
r_ncsr_local_group_30.046
r_ncsr_local_group_140.046
r_ncsr_local_group_200.045
r_ncsr_local_group_230.045
r_ncsr_local_group_10.044
r_ncsr_local_group_50.039
r_ncsr_local_group_40.028
r_ncsr_local_group_110.026
r_ncsr_local_group_220.021
r_ncsr_local_group_170.019
r_bond_refined_d0.007
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms29166
Nucleic Acid Atoms
Solvent Atoms743
Heterogen Atoms424

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing