Data quality metrics extracted from 5nfk.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 5NFK 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
ESRF BEAMLINE BM30A
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
ESRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BM30A
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2014-04-11
Detector
_diffrn_detector.type
ADSC QUANTUM 315r
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
1.485952,1.486573,1.482608,0.979993
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
SCALA
Phasing
_software.classification
AutoSol
Refinement
_software.classification
PHENIX (1.9_1692)
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}
30.887 31.917 62.833 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
1.485951.486571.482610.97999 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 31.920 1.030
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 0.980 0.980
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.074 0.359
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.077 0.433
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.023 0.236
  Total number of observations - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 35397 4201
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 22.50 3.20
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.2 81.3
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 9.3 3.1
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.999 0.820

Refinement
PDB entry ID
_entry.id
5NFK
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-03-14
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
31.4 - 0.980 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1013 / 0.1134
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD