Data quality metrics extracted from 5cnl.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 5CNL 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
SSRL BEAMLINE BL14-1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRL
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL14-1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2015-03-25
Detector
_diffrn_detector.type
MARMOSAIC 325 mm CCD
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.95369,0.9793,0.9791
Software
Data reduction
_software.classification
MOSFLM
Data scaling
_software.classification
SCALA (3.3.20)
Phasing #1
_software.classification
SHARP
Phasing #2
_software.classification
SHELX
Phasing #3
_software.classification
SHELXD
Refinement
_software.classification
BUSTER (2.10.2)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 65 2 2
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
83.381 83.381 221.829 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.953690.979300.97910 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 29.018 29.018 2.720
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.650 11.850 2.650
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs
 0.149 0.041 1.310
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.155 0.043 1.357
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.041 0.013 0.352
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 194866 2050 14456
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_all
 13863 190 995
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 14.60 14.30 0.60
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.2 93.0 99.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 14.1 10.8 14.5
  CC(1/2) - - -

Refinement
PDB entry ID
_entry.id
5CNL
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2015-07-17
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
29.0 - 2.650 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1917 / 0.2194
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD