X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1N99 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.729350 mM imidazole, 50 mM MES, 100 mM Morpheus amino acid mix, 8.3% PEG 8000, 16.6% Ethylene glycol
Crystal Properties
Matthews coefficientSolvent content
2.7154.69

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.603α = 90
b = 49.588β = 93.928
c = 118.194γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER2 XE 16M2022-02-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9763DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.568.071000.0850.0880.024116.626147705
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.51.531005.4465.7541.840.4160.518.9

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-VALUE1N991.563.955147639205599.9660.1840.1830.222931.328
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]
-1.9330.631.1690.671
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg17.409
r_dihedral_angle_3_deg13.695
r_dihedral_angle_2_deg8.349
r_lrange_it8.127
r_lrange_other8.048
r_dihedral_angle_1_deg7.112
r_scangle_it6.538
r_scangle_other6.537
r_scbond_it4.661
r_scbond_other4.658
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg17.409
r_dihedral_angle_3_deg13.695
r_dihedral_angle_2_deg8.349
r_lrange_it8.127
r_lrange_other8.048
r_dihedral_angle_1_deg7.112
r_scangle_it6.538
r_scangle_other6.537
r_scbond_it4.661
r_scbond_other4.658
r_mcangle_other4.372
r_mcangle_it4.369
r_mcbond_it3.252
r_mcbond_other3.251
r_angle_refined_deg1.727
r_angle_other_deg0.581
r_nbd_refined0.221
r_nbd_other0.203
r_symmetry_nbd_refined0.195
r_symmetry_nbd_other0.187
r_xyhbond_nbd_refined0.187
r_nbtor_refined0.162
r_symmetry_xyhbond_nbd_refined0.129
r_ncsr_local_group_30.128
r_ncsr_local_group_20.127
r_ncsr_local_group_50.11
r_ncsr_local_group_10.108
r_ncsr_local_group_40.108
r_ncsr_local_group_60.1
r_chiral_restr0.095
r_symmetry_nbtor_other0.08
r_bond_refined_d0.012
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.001
r_symmetry_xyhbond_nbd_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5950
Nucleic Acid Atoms
Solvent Atoms774
Heterogen Atoms121

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
Aimlessdata scaling
PHASERphasing