Data quality metrics extracted from 6jjf.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 6JJF 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
DIAMOND BEAMLINE I23
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I23
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2018-06-27
Detector
_diffrn_detector.type
DECTRIS PILATUS 12M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.5895
Software
Data reduction
_software.classification
XDS
Data scaling #1
_software.classification
XSCALE
Data scaling #2
_software.classification
Aimless
Phasing
_software.classification
HKL2Map
Refinement
_software.classification
PHENIX (1.13)
General information
Spacegroup name
_symmetry.space_group_name_H-M
C 1 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
45.37 47.60 37.73 90.00 110.02 90.00
Wavelength
_diffrn_radiation_wavelength.wavelength
1.589503.35090 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 23.800 2.260 1.420
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.470 2.190 1.400
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.036 0.163 2.179
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 12704 286 1480
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 17.70 11.40 1.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.0 86.4 -
Multiplicity 
_reflns.pdbx_redundancy
 6.4 - -
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.975 0.668

Refinement
PDB entry ID
_entry.id
6JJF
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-02-25
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
23.8 - 1.470 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1921 / 0.1992
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD