Data quality metrics extracted from 6ekr.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 6EKR 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
PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
PETRA III, EMBL c/o DESY
Beamline
_diffrn_source.pdbx_synchrotron_beamline
P14 (MX2)
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2015-06-25
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.98019,0.98029,0.97789
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA (CCP4 6.2: Scala version 3.3.20 : 23/06/11)
Phasing
_software.classification
Auto-Rickshaw
Refinement
_software.classification
REFMAC (5.2.0019)
General information
Spacegroup name
_symmetry.space_group_name_H-M
I 21 3
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
134.794 134.794 134.794 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.980190.980290.97789 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 95.310 3.040
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.880 2.880
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.116 0.537
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.134 0.555
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.021 0.093
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 9398 1347
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 28.30 7.30
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 100.0 100.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 39.8 34.6
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
6EKR
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-09-27
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
20.0 - 2.880 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2094 / 0.2640
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD