X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 8RMW 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7295.154 M ammonium acetate, 0.1 M Bis-Trispropane, pH 7.0
Crystal Properties
Matthews coefficientSolvent content
3.9869.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 275.45α = 90
b = 275.45β = 90
c = 388.331γ = 90
Symmetry
Space GroupI 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER2 X 16M2024-09-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.953731DiamondI04

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
12.4224.671000.4040.0780.9967.627.7286594
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)
113.15224.671000.0620.0630.0170.99923.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)Mean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE2.4224.672865781438499.9940.2140.21180.2210.25040.256261.541
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]
0.10.1-0.199
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.613
r_dihedral_angle_6_deg14.21
r_lrange_other11.693
r_lrange_it11.684
r_mcangle_other9.43
r_mcangle_it9.429
r_scangle_it8.152
r_scangle_other8.149
r_dihedral_angle_2_deg7.871
r_dihedral_angle_1_deg7.478
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.613
r_dihedral_angle_6_deg14.21
r_lrange_other11.693
r_lrange_it11.684
r_mcangle_other9.43
r_mcangle_it9.429
r_scangle_it8.152
r_scangle_other8.149
r_dihedral_angle_2_deg7.871
r_dihedral_angle_1_deg7.478
r_mcbond_it6.153
r_mcbond_other6.15
r_scbond_it5.24
r_scbond_other5.238
r_angle_refined_deg1.629
r_angle_other_deg0.556
r_nbd_refined0.236
r_symmetry_nbd_other0.204
r_nbtor_refined0.181
r_xyhbond_nbd_refined0.174
r_nbd_other0.119
r_symmetry_nbd_refined0.094
r_symmetry_nbtor_other0.083
r_symmetry_xyhbond_nbd_other0.077
r_chiral_restr0.074
r_symmetry_xyhbond_nbd_refined0.06
r_bond_refined_d0.006
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 Atoms32200
Nucleic Acid Atoms
Solvent Atoms790
Heterogen Atoms44

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
Aimlessdata scaling
PHASERphasing
Cootmodel building