Data quality metrics extracted from 6s71.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 6S71 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 ID30B
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
ID30B
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-04-12
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M-F
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.976
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
Aimless
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 21 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
74.72 98.63 206.36 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97600 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 103.180 103.180 2.097
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.062 5.596 2.062
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.058 0.038 0.538
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.067 0.044 0.634
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.033 0.022 0.325
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 342936 15654 15243
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 91634 4605 4501
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 11.80 26.90 2.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.7 90.8 96.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.7 3.4 3.4
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.998 0.780

Refinement
PDB entry ID
_entry.id
6S71
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-07-04
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
103.2 - 2.062 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1857 / 0.2099
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
WARNING: no starting model (for MR) given