Data quality metrics extracted from 8af9.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 8AF9 at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
ESRF BEAMLINE ID23-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID23-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2014-05-26
Detector
_diffrn_detector.type
DECTRIS EIGER X 9M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97242
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA
Phasing
_software.classification
AutoSol
Refinement
_software.classification
PHENIX (1.20_4459)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 61 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
133.909 133.909 389.511 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97242 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 48.690 48.690 2.550
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.500 12.250 2.500
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.184 0.107 1.234
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.189 0.112 1.273
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.043 0.033 0.310
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 1420281 11765 73144
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 72439 760 4384
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 12.80 20.70 2.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 98.4 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 19.6 15.5 16.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.993 0.992 0.927

Refinement
PDB entry ID
_entry.id
8AF9
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2022-07-16
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
46.6 - 2.500 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2159 / 0.2448
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD