Data quality metrics extracted from 6caq.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 6CAQ 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
SSRL BEAMLINE BL12-2
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL12-2
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2017-04-14
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.98
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
PHENIX
Refinement
_software.classification
PHENIX
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 41 21 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
400.97 400.97 175.05 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.98000 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 39.908 39.908 3.210
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 3.130 13.980 3.130
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 2.439 0.093 14.212
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 2.455 0.094 14.369
  Rpim - - -
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs
 18868280 191655 531133
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 242707 2893 12722
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 8.45 59.44 0.33
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.4 93.3 69.7
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 77.7 66.2 41.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.865 - 0.220

Refinement
PDB entry ID
_entry.id
6CAQ
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2018-01-31
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
39.9 - 3.400 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1897 / 0.2199