Data quality metrics extracted from 7nrr.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 7NRR 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
DIAMOND BEAMLINE I04
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
Diamond
Beamline
_diffrn_source.pdbx_synchrotron_beamline
I04
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
PIXEL
Collection date
_diffrn_detector.pdbx_collection_date
2014-10-02
Detector
_diffrn_detector.type
DECTRIS PILATUS 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97258, 0.97841, 0.97625
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
SHELXCD
Model building
_software.classification
SHELXE
Refinement
_software.classification
REFMAC (5.8.0258)
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}
81.73 119.54 61.94 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.972580.978410.97625 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 67.470 1.710
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.670 1.670
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.079 0.568
  Rmeas - -
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.029 0.346
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 70139 4567
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 18.40 2.00
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 98.6 88.8
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 10.7 4.3
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
7NRR
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2021-03-04
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
67.5 - 1.670 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2056 / 0.2652
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD