Data quality metrics extracted from 5xnb.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 5XNB 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
SSRF BEAMLINE BL18U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL18U1
Temperature [K]
_diffrn.ambient_temp
95
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2015-03-24
Detector
_diffrn_detector.type
DECTRIS PILATUS3 6M
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.97930
Software
Data reduction
_software.classification
XDS
Data scaling
_software.classification
XSCALE
Phasing
_software.classification
PHENIX
Refinement
_software.classification
PHENIX (1.7.3_928)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 32
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
135.862 135.862 125.664 90.0 90.0 120.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97930 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 33.270 33.270 2.750
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.590 7.690 2.590
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.106 0.029 0.737
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.123 0.034 0.860
  Rpim - - -
  Total number of observations - - -
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 79957 3043 12713
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 11.55 37.11 2.01
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 99.5 98.5 98.0
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 3.8 3.8 3.7
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.996 0.999 0.662

Refinement
PDB entry ID
_entry.id
5XNB
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2017-05-19
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
33.3 - 2.594 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2227 / 0.2821
Structure solution method
_refine.pdbx_method_to_determine_struct
SAD