Data quality metrics extracted from 6xqi.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 6XQI at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
MAD
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
SSRL BEAMLINE BL9-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL9-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-06-08
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97946
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
PHASER
Refinement
_software.classification
PHENIX (1.15.1_3469)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 31 2 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
130.165 130.165 81.305 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97946 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 24.783 24.783 2.390
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.340 9.390 2.340
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.114 0.041 9.900
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.125 0.045 14.774
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 41494 478 2424
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.46 24.14 0.10
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 89.4 82.1 71.5
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.5 5.6 1.8
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 - 0.121

Refinement
PDB entry ID
_entry.id
6XQI
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2020-07-09
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
24.8 - 2.340 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2016 / 0.2197
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD