Data quality metrics extracted from 7s6e.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 7S6E 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
50
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2020-06-26
Detector
_diffrn_detector.type
DECTRIS PILATUS 12M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
3.0240, 3.3509, 4.2753, 4.7686
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
CRANK2
Model building
_software.classification
Coot
Refinement
_software.classification
REFMAC (5.8.0267)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 21
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
49.76 117.12 123.46 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
3.024003.350904.275304.76860 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 85.114 84.970 2.020
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.970 9.040 1.970
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.076 0.042 0.295
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.080 0.043 0.343
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.026 0.012 0.172
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 49942 630 2550
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI
 22.80 - -
Completeness [%] 
_reflns.percent_possible_obs
 93.3 - -
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 15.6 22.0 6.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.999 0.945

Refinement
PDB entry ID
_entry.id
7S6E
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2021-09-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
85.1 - 1.973 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1467 / 0.1737
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD