Data quality metrics extracted from 6qnr.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 6QNR 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
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2016-09-30
Detector
_diffrn_detector.type
DECTRIS PILATUS 12M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
3.351
Software
Data reduction
_software.classification
XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de)
Data scaling
_software.classification
XSCALE (Wolfgang Kabsch)
Phasing
_software.classification
PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk)
Refinement
_software.classification
PHENIX (1.13_2998)
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}
209.46 446.20 623.05 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.000003.351003.54200 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 223.100 6.000 3.200
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 3.100 5.850 3.100
Rmerge 
_reflns_shell.Rmerge_I_obs
 - - 0.600
  Rmeas - - -
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 1043872 22459 94202
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 6.94 1.00 1.90
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 96.5 99.6 88.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 9.1 - 8.9
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
6QNR
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-02-11
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
223.1 - 3.100 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1964 / 0.2532
Structure solution method
_refine.pdbx_method_to_determine_struct
MOLECULAR REPLACEMENT
Starting model (for MR)
_refine.pdbx_starting_model
4v6f